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  1. Third-Parties
  2. MatprojStructure
  3. mp-1180183

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-1180183
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 48
  • Number of elements: 5
  • Element list: ['Na', 'Ca', 'C', 'O', 'F']
  • Chemical System: C-Ca-F-Na-O
  • Density: 2.7521600906381067
  • Atomic Density: 0.07886787446044448
  • Unit Cell Volume: 608.6128265580936
  • Molar Volume: 7.635733562238139
  • Full Formula: Na3 Ca9 C6 O21 F9
  • Reduced Formula: NaCa3C2O7F3
  • Formula Anonymous: AB2C3D3E7
  • Spacegroup Number: 154
  • Spacegroup Symbol: P3_221
  • Crystal System: trigonal
  • Pointgroup: 321

Thermodynamics:

  • Final energy: -328.01019345
  • Final energy per atom: -6.8335456968749995
  • 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.