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  1. Third-Parties
  2. MatprojStructure
  3. mp-541221

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-541221
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 60
  • Number of elements: 4
  • Element list: ['Ba', 'H', 'N', 'O']
  • Chemical System: Ba-H-N-O
  • Density: 3.032312110074138
  • Atomic Density: 0.07382562447293882
  • Unit Cell Volume: 812.7259393788579
  • Molar Volume: 8.157250010404516
  • Full Formula: Ba6 H12 N12 O30
  • Reduced Formula: BaH2N2O5
  • Formula Anonymous: AB2C2D5
  • Spacegroup Number: 169
  • Spacegroup Symbol: P6_1
  • Crystal System: hexagonal
  • Pointgroup: 6

Thermodynamics:

  • Final energy: -385.4405988
  • Final energy per atom: -6.424009979999999
  • 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.