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  1. Third-Parties
  2. MatprojStructure
  3. mp-1197645

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-1197645
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 86
  • Number of elements: 6
  • Element list: ['Si', 'B', 'P', 'H', 'C', 'N']
  • Chemical System: B-C-H-N-P-Si
  • Density: 0.8597402629614056
  • Atomic Density: 0.08930658243844995
  • Unit Cell Volume: 962.9749303112249
  • Molar Volume: 6.743221603122542
  • Full Formula: Si4 B2 P2 H58 C18 N2
  • Reduced Formula: Si2BPH29C9N
  • Formula Anonymous: ABCD2E9F29
  • Spacegroup Number: 36
  • Spacegroup Symbol: Cmc2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -442.60736364
  • Final energy per atom: -5.146597251627907
  • 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.