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  1. Third-Parties
  2. MatprojStructure
  3. mp-560794

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-560794
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 96
  • Number of elements: 5
  • Element list: ['Ba', 'Nb', 'Te', 'P', 'O']
  • Chemical System: Ba-Nb-O-P-Te
  • Density: 4.673539684110133
  • Atomic Density: 0.06535120655830937
  • Unit Cell Volume: 1468.9858849712953
  • Molar Volume: 9.215041430989906
  • Full Formula: Ba8 Nb8 Te8 P8 O64
  • Reduced Formula: BaNbTePO8
  • Formula Anonymous: ABCDE8
  • Spacegroup Number: 61
  • Spacegroup Symbol: Pbca
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -744.62845619
  • Final energy per atom: -7.756546418645833
  • 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.