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  1. Third-Parties
  2. MatprojStructure
  3. mp-1194847

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-1194847
  • 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: 176
  • Number of elements: 4
  • Element list: ['Y', 'B', 'H', 'N']
  • Chemical System: B-H-N-Y
  • Density: 0.9746900767364047
  • Atomic Density: 0.10222441980249908
  • Unit Cell Volume: 1721.7021171657198
  • Molar Volume: 5.891098009296578
  • Full Formula: Y4 B12 H132 N28
  • Reduced Formula: YB3H33N7
  • Formula Anonymous: AB3C7D33
  • Spacegroup Number: 29
  • Spacegroup Symbol: Pca2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -860.5453017699998
  • Final energy per atom: -4.889461941874999
  • 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.