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  1. Third-Parties
  2. MatprojStructure
  3. mp-1246910

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-1246910
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 30
  • Number of elements: 3
  • Element list: ['Ba', 'C', 'N']
  • Chemical System: Ba-C-N
  • Density: 1.6777208790613396
  • Atomic Density: 0.04774003234428804
  • Unit Cell Volume: 628.4034284612171
  • Molar Volume: 12.614446334200132
  • Full Formula: Ba2 C16 N12
  • Reduced Formula: Ba(C4N3)2
  • Formula Anonymous: AB6C8
  • Spacegroup Number: 53
  • Spacegroup Symbol: Pmna
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -252.18247361
  • Final energy per atom: -8.406082453666667
  • 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.