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  1. Third-Parties
  2. MatprojStructure
  3. mp-1211154

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-1211154
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 60
  • Number of elements: 6
  • Element list: ['Na', 'Ca', 'Ti', 'Si', 'O', 'F']
  • Chemical System: Ca-F-Na-O-Si-Ti
  • Density: 2.84215501184557
  • Atomic Density: 0.07512693772239393
  • Unit Cell Volume: 798.6482854087519
  • Molar Volume: 8.015953987440264
  • Full Formula: Na6 Ca8 Ti2 Si8 O32 F4
  • Reduced Formula: Na3Ca4TiSi4(O8F)2
  • Formula Anonymous: AB2C3D4E4F16
  • Spacegroup Number: 4
  • Spacegroup Symbol: P12_11
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -433.7820096
  • Final energy per atom: -7.229700159999999
  • 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.