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  1. Third-Parties
  2. MatprojStructure
  3. mp-669448

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-669448
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 44
  • Number of elements: 3
  • Element list: ['Ba', 'C', 'N']
  • Chemical System: Ba-C-N
  • Density: 2.2150289543344677
  • Atomic Density: 0.054463968563142715
  • Unit Cell Volume: 807.8735567899109
  • Molar Volume: 11.057109716524312
  • Full Formula: Ba4 C16 N24
  • Reduced Formula: Ba(C2N3)2
  • Formula Anonymous: AB4C6
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -346.1905018
  • Final energy per atom: -7.867965949999999
  • 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.