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  1. Third-Parties
  2. MatprojStructure
  3. mp-1228693

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-1228693
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 64
  • Number of elements: 4
  • Element list: ['Ba', 'Ca', 'Mo', 'N']
  • Chemical System: Ba-Ca-Mo-N
  • Density: 4.640310677792296
  • Atomic Density: 0.053472990961565006
  • Unit Cell Volume: 1196.865910231233
  • Molar Volume: 11.262023409778141
  • Full Formula: Ba12 Ca12 Mo8 N32
  • Reduced Formula: Ba3Ca3(MoN4)2
  • Formula Anonymous: A2B3C3D8
  • Spacegroup Number: 19
  • Spacegroup Symbol: P2_12_121
  • Crystal System: orthorhombic
  • Pointgroup: 222

Thermodynamics:

  • Final energy: -471.75710996
  • Final energy per atom: -7.371204843125
  • 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.