Download Simmate

You can install Simmate to host your own server and access advanced features

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-558235

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-558235
  • 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: 108
  • Number of elements: 3
  • Element list: ['Ca', 'Ta', 'F']
  • Chemical System: Ca-F-Ta
  • Density: 4.389755648242206
  • Atomic Density: 0.06720668271988048
  • Unit Cell Volume: 1606.9830503336598
  • Molar Volume: 8.960627896336542
  • Full Formula: Ca12 Ta12 F84
  • Reduced Formula: CaTaF7
  • Formula Anonymous: ABC7
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -742.1945621
  • Final energy per atom: -6.872171871296296
  • 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.