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  1. Third-Parties
  2. MatprojStructure
  3. mp-560534

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-560534
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 100
  • Number of elements: 4
  • Element list: ['Ba', 'Er', 'P', 'S']
  • Chemical System: Ba-Er-P-S
  • Density: 3.577075079217028
  • Atomic Density: 0.038927857953763155
  • Unit Cell Volume: 2568.854420882231
  • Molar Volume: 15.470002914501075
  • Full Formula: Ba12 Er8 P16 S64
  • Reduced Formula: Ba3Er2(PS4)4
  • Formula Anonymous: A2B3C4D16
  • Spacegroup Number: 60
  • Spacegroup Symbol: Pbcn
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -559.65540928
  • Final energy per atom: -5.5965540928
  • 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.