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  1. Third-Parties
  2. MatprojStructure
  3. mp-1221604

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-1221604
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 48
  • Number of elements: 8
  • Element list: ['Na', 'Ca', 'Mn', 'Al', 'P', 'H', 'O', 'F']
  • Chemical System: Al-Ca-F-H-Mn-Na-O-P
  • Density: 3.1304746232350738
  • Atomic Density: 0.09142108803136408
  • Unit Cell Volume: 525.0429745873569
  • Molar Volume: 6.587255620862845
  • Full Formula: Na4 Ca2 Mn2 Al4 P4 H4 O20 F8
  • Reduced Formula: Na2CaMnAl2P2H2(O5F2)2
  • Formula Anonymous: ABC2D2E2F2G4H10
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -332.96917318
  • Final energy per atom: -6.936857774583333
  • 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.