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  1. Third-Parties
  2. MatprojStructure
  3. mp-1096855

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-1096855
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 8
  • Number of elements: 4
  • Element list: ['Ba', 'Cu', 'Se', 'O']
  • Chemical System: Ba-Cu-O-Se
  • Density: 5.407931230909392
  • Atomic Density: 0.04403482932118456
  • Unit Cell Volume: 181.6743728390315
  • Molar Volume: 13.675858071517107
  • Full Formula: Ba2 Cu2 Se2 O2
  • Reduced Formula: BaCuSeO
  • Formula Anonymous: ABCD
  • Spacegroup Number: 129
  • Spacegroup Symbol: P4/nmm1
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -41.02791994
  • Final energy per atom: -5.1284899925
  • 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.