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  1. Third-Parties
  2. MatprojStructure
  3. mp-720287

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-720287
  • 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: 164
  • Number of elements: 5
  • Element list: ['Na', 'As', 'H', 'S', 'O']
  • Chemical System: As-H-Na-O-S
  • Density: 1.6598905188204307
  • Atomic Density: 0.09353064596653012
  • Unit Cell Volume: 1753.435981386115
  • Molar Volume: 6.438681886314588
  • Full Formula: Na12 As4 H88 S8 O52
  • Reduced Formula: Na3AsH22S2O13
  • Formula Anonymous: AB2C3D13E22
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -838.67320729
  • Final energy per atom: -5.113861020060976
  • 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.