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  1. Third-Parties
  2. MatprojStructure
  3. mp-984718

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-984718
  • 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: 4
  • Number of elements: 2
  • Element list: ['B', 'As']
  • Chemical System: As-B
  • Density: 5.097157656422205
  • Atomic Density: 0.07160823512524768
  • Unit Cell Volume: 55.85949706767284
  • Molar Volume: 8.409843853108327
  • Full Formula: B2 As2
  • Reduced Formula: BAs
  • Formula Anonymous: AB
  • Spacegroup Number: 186
  • Spacegroup Symbol: P6_3mc
  • Crystal System: hexagonal
  • Pointgroup: 6mm

Thermodynamics:

  • Final energy: -22.71635033
  • Final energy per atom: -5.6790875825
  • 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.