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  1. Third-Parties
  2. MatprojStructure
  3. mp-1228642

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-1228642
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 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: 4.996243284849204
  • Atomic Density: 0.049022245577511114
  • Unit Cell Volume: 1305.529749729782
  • Molar Volume: 12.284506123813
  • Full Formula: Ba18 Ca6 Mo8 N32
  • Reduced Formula: Ba9Ca3(MoN4)4
  • Formula Anonymous: A3B4C9D16
  • Spacegroup Number: 4
  • Spacegroup Symbol: P12_11
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -468.79406326
  • Final energy per atom: -7.3249072384375
  • 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.