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  1. Third-Parties
  2. MatprojStructure
  3. mp-532462

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-532462
  • 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: 104
  • Number of elements: 3
  • Element list: ['Ca', 'Mn', 'As']
  • Chemical System: As-Ca-Mn
  • Density: 3.6629720690635224
  • Atomic Density: 0.03982399344864283
  • Unit Cell Volume: 2611.4909880677533
  • Molar Volume: 15.121890695784124
  • Full Formula: Ca56 Mn4 As44
  • Reduced Formula: Ca14MnAs11
  • Formula Anonymous: AB11C14
  • Spacegroup Number: 45
  • Spacegroup Symbol: Iba2
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -471.17884606
  • Final energy per atom: -4.5305658275
  • 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.