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  1. Third-Parties
  2. MatprojStructure
  3. mp-1105447

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-1105447
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 18
  • Number of elements: 3
  • Element list: ['Ba', 'Se', 'O']
  • Chemical System: Ba-O-Se
  • Density: 4.20341587229393
  • Atomic Density: 0.05823026243527189
  • Unit Cell Volume: 309.11761766501735
  • Molar Volume: 10.341943360969983
  • Full Formula: Ba2 Se4 O12
  • Reduced Formula: Ba(SeO3)2
  • Formula Anonymous: AB2C6
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -93.10127165
  • Final energy per atom: -5.172292869444444
  • 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.