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  1. Third-Parties
  2. MatprojStructure
  3. mp-1214049

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-1214049
  • 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: 32
  • Number of elements: 5
  • Element list: ['Ca', 'B', 'C', 'Br', 'N']
  • Chemical System: B-Br-C-Ca-N
  • Density: 3.2234545180584977
  • Atomic Density: 0.04900955557329341
  • Unit Cell Volume: 652.9338947410827
  • Molar Volume: 12.287686940955698
  • Full Formula: Ca12 B4 C4 Br8 N4
  • Reduced Formula: Ca3BCBr2N
  • Formula Anonymous: ABCD2E3
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -178.37722251
  • Final energy per atom: -5.5742882034375
  • 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.