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  1. Third-Parties
  2. MatprojStructure
  3. mp-532575

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-532575
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 83
  • Number of elements: 5
  • Element list: ['Na', 'Ca', 'S', 'O', 'F']
  • Chemical System: Ca-F-Na-O-S
  • Density: 2.6997260957576996
  • Atomic Density: 0.07542228095480111
  • Unit Cell Volume: 1100.470563197897
  • Molar Volume: 7.984564619053266
  • Full Formula: Na13 Ca7 S12 O48 F3
  • Reduced Formula: Na13Ca7S12(O16F)3
  • Formula Anonymous: A3B7C12D13E48
  • Spacegroup Number: 6
  • Spacegroup Symbol: P1m1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -531.75315554
  • Final energy per atom: -6.4066645245783125
  • 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.