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  1. Third-Parties
  2. MatprojStructure
  3. mp-1194737

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-1194737
  • 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: 72
  • Number of elements: 4
  • Element list: ['Y', 'B', 'H', 'N']
  • Chemical System: B-H-N-Y
  • Density: 1.0812250291739287
  • Atomic Density: 0.10723725798091403
  • Unit Cell Volume: 671.408439152878
  • Molar Volume: 5.615716844486843
  • Full Formula: Y2 B6 H54 N10
  • Reduced Formula: YB3H27N5
  • Formula Anonymous: AB3C5D27
  • Spacegroup Number: 173
  • Spacegroup Symbol: P6_3
  • Crystal System: hexagonal
  • Pointgroup: 6

Thermodynamics:

  • Final energy: -346.04479075
  • Final energy per atom: -4.806177649305556
  • 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.