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  1. Third-Parties
  2. MatprojStructure
  3. mp-866308

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-866308
  • 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: 76
  • Number of elements: 4
  • Element list: ['Ca', 'B', 'H', 'N']
  • Chemical System: B-Ca-H-N
  • Density: 1.075542519094341
  • Atomic Density: 0.1185310108380902
  • Unit Cell Volume: 641.1824168429114
  • Molar Volume: 5.080645746138168
  • Full Formula: Ca4 B8 H56 N8
  • Reduced Formula: CaB2(H7N)2
  • Formula Anonymous: AB2C2D14
  • Spacegroup Number: 60
  • Spacegroup Symbol: Pbcn
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -349.21040258
  • Final energy per atom: -4.594873718157895
  • 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.