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  1. Third-Parties
  2. MatprojStructure
  3. mp-1203786

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-1203786
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 76
  • Number of elements: 4
  • Element list: ['Be', 'H', 'N', 'Cl']
  • Chemical System: Be-Cl-H-N
  • Density: 1.2890097075084592
  • Atomic Density: 0.09962787025045537
  • Unit Cell Volume: 762.8387499295421
  • Molar Volume: 6.044634643760714
  • Full Formula: Be4 H48 N16 Cl8
  • Reduced Formula: BeH12(N2Cl)2
  • Formula Anonymous: AB2C4D12
  • Spacegroup Number: 33
  • Spacegroup Symbol: Pna2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -385.29948623
  • Final energy per atom: -5.069730081973685
  • 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.