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  1. Third-Parties
  2. MatprojStructure
  3. mp-1205268

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-1205268
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 130
  • Number of elements: 6
  • Element list: ['Na', 'Ni', 'B', 'P', 'H', 'O']
  • Chemical System: B-H-Na-Ni-O-P
  • Density: 2.722068256456963
  • Atomic Density: 0.08819385195646784
  • Unit Cell Volume: 1474.0256504973559
  • Molar Volume: 6.828299962419723
  • Full Formula: Na12 Ni6 B18 P12 H6 O76
  • Reduced Formula: Na6Ni3B9P6H3O38
  • Formula Anonymous: A3B3C6D6E9F38
  • Spacegroup Number: 173
  • Spacegroup Symbol: P6_3
  • Crystal System: hexagonal
  • Pointgroup: 6

Thermodynamics:

  • Final energy: -941.25424182
  • Final energy per atom: -7.2404172447692305
  • 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.