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  1. Third-Parties
  2. MatprojStructure
  3. mp-570644

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-570644
  • 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: 42
  • Number of elements: 4
  • Element list: ['Ba', 'Na', 'Ca', 'N']
  • Chemical System: Ba-Ca-N-Na
  • Density: 2.483201488100851
  • Atomic Density: 0.02483022587497219
  • Unit Cell Volume: 1691.4868278477568
  • Molar Volume: 24.253266121393047
  • Full Formula: Ba14 Na21 Ca1 N6
  • Reduced Formula: Ba14Na21CaN6
  • Formula Anonymous: AB6C14D21
  • Spacegroup Number: 12
  • Spacegroup Symbol: C12/m1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -117.85506447
  • Final energy per atom: -2.8060729635714288
  • 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.