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  1. Third-Parties
  2. MatprojStructure
  3. mp-722188

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-722188
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 116
  • Number of elements: 6
  • Element list: ['Na', 'Ca', 'Si', 'H', 'O', 'F']
  • Chemical System: Ca-F-H-Na-O-Si
  • Density: 2.3020510665303675
  • Atomic Density: 0.09023398322996981
  • Unit Cell Volume: 1285.5467069913457
  • Molar Volume: 6.6739165716003095
  • Full Formula: Na2 Ca8 Si16 H32 O56 F2
  • Reduced Formula: NaCa4Si8H16O28F
  • Formula Anonymous: ABC4D8E16F28
  • Spacegroup Number: 58
  • Spacegroup Symbol: Pnnm
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -783.1293730699999
  • Final energy per atom: -6.751115285086207
  • 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.