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  1. Third-Parties
  2. MatprojStructure
  3. mp-554481

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-554481
  • 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: 100
  • Number of elements: 4
  • Element list: ['Ba', 'Sb', 'P', 'O']
  • Chemical System: Ba-O-P-Sb
  • Density: 4.820880461082502
  • Atomic Density: 0.06624495872346328
  • Unit Cell Volume: 1509.5488309902294
  • Molar Volume: 9.090715544316613
  • Full Formula: Ba8 Sb16 P8 O68
  • Reduced Formula: Ba2Sb4P2O17
  • Formula Anonymous: A2B2C4D17
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -706.56468766
  • Final energy per atom: -7.0656468766
  • 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.