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  1. Third-Parties
  2. MatprojStructure
  3. mp-707645

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-707645
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 66
  • Number of elements: 7
  • Element list: ['Na', 'Ca', 'B', 'H', 'S', 'Cl', 'O']
  • Chemical System: B-Ca-Cl-H-Na-O-S
  • Density: 2.638229174741521
  • Atomic Density: 0.08597053307126847
  • Unit Cell Volume: 767.7049058807958
  • Molar Volume: 7.004889402055612
  • Full Formula: Na4 Ca6 B10 H4 S4 Cl2 O36
  • Reduced Formula: Na2Ca3B5H2S2ClO18
  • Formula Anonymous: AB2C2D2E3F5G18
  • Spacegroup Number: 15
  • Spacegroup Symbol: C12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -470.32176852
  • Final energy per atom: -7.1260874018181815
  • 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.