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  1. Third-Parties
  2. MatprojStructure
  3. mp-735783

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-735783
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 160
  • Number of elements: 6
  • Element list: ['Ba', 'Na', 'Fe', 'P', 'H', 'O']
  • Chemical System: Ba-Fe-H-Na-O-P
  • Density: 3.2725003317820964
  • Atomic Density: 0.0810549376434433
  • Unit Cell Volume: 1973.9698117322864
  • Molar Volume: 7.42970253890158
  • Full Formula: Ba4 Na4 Fe16 P24 H12 O100
  • Reduced Formula: BaNaFe4P6H3O25
  • Formula Anonymous: ABC3D4E6F25
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -1177.86355984
  • Final energy per atom: -7.361647249000001
  • 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.