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  1. Third-Parties
  2. MatprojStructure
  3. mp-606338

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-606338
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 44
  • Number of elements: 4
  • Element list: ['Ba', 'Ca', 'Co', 'N']
  • Chemical System: Ba-Ca-Co-N
  • Density: 3.6865746220164417
  • Atomic Density: 0.051791116178237846
  • Unit Cell Volume: 849.5665520815402
  • Molar Volume: 11.62774854914297
  • Full Formula: Ba4 Ca16 Co8 N16
  • Reduced Formula: BaCa4(CoN2)2
  • Formula Anonymous: AB2C4D4
  • Spacegroup Number: 130
  • Spacegroup Symbol: P4/ncc1
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -264.36900442
  • Final energy per atom: -6.0083864640909095
  • 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.