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  1. Third-Parties
  2. MatprojStructure
  3. mp-1233985

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-1233985
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 43
  • Number of elements: 5
  • Element list: ['Ba', 'Mg', 'As', 'Cl', 'O']
  • Chemical System: As-Ba-Cl-Mg-O
  • Density: 4.5764261352057
  • Atomic Density: 0.0514803170422024
  • Unit Cell Volume: 835.2706912187346
  • Molar Volume: 11.697948081910967
  • Full Formula: Ba10 Mg1 As6 Cl2 O24
  • Reduced Formula: Ba10MgAs6(ClO12)2
  • Formula Anonymous: AB2C6D10E24
  • Spacegroup Number: 6
  • Spacegroup Symbol: P1m1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -279.33374866
  • Final energy per atom: -6.496133689767443
  • 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.