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  1. Third-Parties
  2. MatprojStructure
  3. mp-1521257

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-1521257
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 40
  • Number of elements: 4
  • Element list: ['Ba', 'Pr', 'Se', 'O']
  • Chemical System: Ba-O-Pr-Se
  • Density: 6.166749466835099
  • Atomic Density: 0.06288890463851138
  • Unit Cell Volume: 636.0422435391749
  • Molar Volume: 9.575839799747781
  • Full Formula: Ba8 Pr4 Se4 O24
  • Reduced Formula: Ba2PrSeO6
  • Formula Anonymous: ABC2D6
  • Spacegroup Number: 201
  • Spacegroup Symbol: Pn-31
  • Crystal System: cubic
  • Pointgroup: m-3

Thermodynamics:

  • Final energy: -270.8487058
  • Final energy per atom: -6.771217645
  • 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.