Crystal Structure Tools

Configuration File: crystal_structure_tools.json Tool Type: Local Tools Count: 1

This page contains all tools defined in the crystal_structure_tools.json configuration file.

Available Tools

CrystalStructure_validate (Type: CrystalStructureTool)

Validate crystal structure by computing theoretical density from unit cell parameters (a, b, c in…

CrystalStructure_validate tool specification

Tool Information:

  • Name: CrystalStructure_validate

  • Type: CrystalStructureTool

  • Description: 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.

Parameters:

  • operation (string) (required) Operation type

  • a (number) (required) Unit cell parameter a in Angstroms

  • b (number) (optional) Unit cell parameter b in Angstroms (defaults to a)

  • c (number) (optional) Unit cell parameter c in Angstroms (defaults to a)

  • alpha (number) (optional) Unit cell angle alpha in degrees (default 90)

  • beta (number) (optional) Unit cell angle beta in degrees (default 90)

  • gamma (number) (optional) Unit cell angle gamma in degrees (default 90)

  • Z (integer) (required) Number of formula units per unit cell

  • mw (number) (required) Molecular weight in g/mol

  • reported_density (number) (optional) Optional reported density in g/cm^3 to compare against

Example Usage:

query = {
    "name": "CrystalStructure_validate",
    "arguments": {
        "operation": "example_value",
        "a": "example_value",
        "Z": 10,
        "mw": "example_value"
    }
}
result = tu.run(query)