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  1. Third-Parties
  2. MatprojStructure
  3. mp-697492

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-697492
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 18
  • Number of elements: 5
  • Element list: ['Ba', 'V', 'Cu', 'H', 'O']
  • Chemical System: Ba-Cu-H-O-V
  • Density: 4.596181748931205
  • Atomic Density: 0.08417888468141957
  • Unit Cell Volume: 213.83034555663411
  • Molar Volume: 7.15398022056384
  • Full Formula: Ba1 V2 Cu3 H2 O10
  • Reduced Formula: BaV2Cu3(HO5)2
  • Formula Anonymous: AB2C2D3E10
  • Spacegroup Number: 12
  • Spacegroup Symbol: C12/m1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -121.67072148
  • Final energy per atom: -6.759484526666666
  • 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.