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  1. Third-Parties
  2. MatprojStructure
  3. mp-850445

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-850445
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 82
  • Number of elements: 5
  • Element list: ['Na', 'Zn', 'As', 'H', 'O']
  • Chemical System: As-H-Na-O-Zn
  • Density: 3.0316873488103524
  • Atomic Density: 0.08589634987646068
  • Unit Cell Volume: 954.638935390566
  • Molar Volume: 7.010939077925041
  • Full Formula: Na6 Zn8 As6 H24 O38
  • Reduced Formula: Na3Zn4As3H12O19
  • Formula Anonymous: A3B3C4D12E19
  • Spacegroup Number: 161
  • Spacegroup Symbol: R3cH
  • Crystal System: trigonal
  • Pointgroup: 3m

Thermodynamics:

  • Final energy: -448.64408707
  • Final energy per atom: -5.471269354512195
  • 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.