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  1. Third-Parties
  2. MatprojStructure
  3. mp-685008

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-685008
  • 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: 66
  • Number of elements: 2
  • Element list: ['Ba', 'As']
  • Chemical System: As-Ba
  • Density: 4.780127177254333
  • Atomic Density: 0.025532924256960972
  • Unit Cell Volume: 2584.8978102070155
  • Molar Volume: 23.5857855504279
  • Full Formula: Ba40 As26
  • Reduced Formula: Ba20As13
  • Formula Anonymous: A13B20
  • Spacegroup Number: 43
  • Spacegroup Symbol: Fdd2
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -268.52831397
  • Final energy per atom: -4.068610817727273
  • 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.