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  1. Third-Parties
  2. MatprojStructure
  3. mp-534953

Entry Data

Table mix-ins: ['Structure', 'Thermodynamics'] Extra columns: ['energy_uncorrected', 'band_gap', 'is_gap_direct', 'is_magnetic', 'total_magnetization', 'is_theoretical']

Base Information:

  • Database Entry ID: mp-534953
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 64
  • Number of elements: 6
  • Element list: ['Ca', 'Ti', 'Al', 'Si', 'O', 'F']
  • Chemical System: Al-Ca-F-O-Si-Ti
  • Density: 3.395672806478206
  • Atomic Density: 0.08540262628650153
  • Unit Cell Volume: 749.3914740431775
  • Molar Volume: 7.051470220362345
  • Full Formula: Ca8 Ti6 Al2 Si8 O38 F2
  • Reduced Formula: Ca4Ti3AlSi4O19F
  • Formula Anonymous: ABC3D4E4F19
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -529.66221071
  • Final energy per atom: -8.27597204234375
  • Energy above hull: None
  • Is thermodynamically stable?: None
  • Decomposes to: None
  • Formation energy None
  • Formation energy per atom: None
Note: stabilities and hull energies are updated on a running schedule, so newer materials may have these fields blank.