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  1. Third-Parties
  2. MatprojStructure
  3. mp-866302

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-866302
  • 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: 34
  • Number of elements: 6
  • Element list: ['Ba', 'Na', 'P', 'H', 'N', 'O']
  • Chemical System: Ba-H-N-Na-O-P
  • Density: 3.162917956008466
  • Atomic Density: 0.0821267794156837
  • Unit Cell Volume: 413.9940740633382
  • Molar Volume: 7.332737022986141
  • Full Formula: Ba2 Na2 P6 H6 N6 O12
  • Reduced Formula: BaNaP3H3(NO2)3
  • Formula Anonymous: ABC3D3E3F6
  • Spacegroup Number: 12
  • Spacegroup Symbol: C12/m1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -235.09127331
  • Final energy per atom: -6.914449214999999
  • 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.