CrystalStructure Validate

Overview

Validate crystal structure by computing theoretical density from unit cell parameters (a, b, c in Angstroms; alpha, beta, gamma in degrees), Z (formula units per cell), and molecular weight (g/mol). Compares against an optional reported density and flags deviations >1% (warning) or >5% (mismatch). Auto-detects crystal system (cubic, tetragonal, orthorhombic, hexagonal, trigonal, monoclinic, triclinic). Uses V = abc*sqrt(1 - cos2a - cos2b - cos2g + 2*cos(a)*cos(b)*cos(g)) and d = Z*MW/(V*Na). Angles default to 90 degrees; b and c default to a for cubic systems.

Status

The most recent probe succeeded. Safe to call from the agent today.

Last probed

1d ago

Last success

1d ago

Last latency

119ms

Schema

JSON Schema the agent (or your API call) must match.

{
  "properties": {
    "Z": {
      "description": "Number of formula units per unit cell",
      "type": "integer"
    },
    "a": {
      "description": "Unit cell parameter a in Angstroms",
      "type": "number"
    },
    "alpha": {
      "description": "Unit cell angle alpha in degrees (default 90)",
      "type": "number"
    },
    "b": {
      "description": "Unit cell parameter b in Angstroms (defaults to a)",
      "type": "number"
    },
    "beta": {
      "description": "Unit cell angle beta in degrees (default 90)",
      "type": "number"
    },
    "c": {
      "description": "Unit cell parameter c in Angstroms (defaults to a)",
      "type": "number"
    },
    "gamma": {
      "description": "Unit cell angle gamma in degrees (default 90)",
      "type": "number"
    },
    "mw": {
      "description": "Molecular weight in g/mol",
      "type": "number"
    },
    "operation": {
      "description": "Operation type",
      "enum": [
        "validate"
      ],
      "type": "string"
    },
    "reported_density": {
      "description": "Optional reported density in g/cm^3 to compare against",
      "type": "number"
    }
  },
  "required": [
    "operation",
    "a",
    "Z",
    "mw"
  ],
  "type": "object"
}

Examples (1)

{
  "Z": 1,
  "a": 1,
  "alpha": 1,
  "b": 1,
  "beta": 1,
  "c": 1,
  "gamma": 1,
  "mw": 1,
  "operation": "",
  "reported_density": 1
}

Identifiers

Catalog ID

tu_CrystalStructure_validate

Tool name

CrystalStructure_validate

Added

2026-05-01 00:58Z

Tags

tooluniverse