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  1. Third-Parties
  2. MatprojStructure
  3. mp-18723

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-18723
  • 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: 13
  • Number of elements: 4
  • Element list: ['Ba', 'V', 'Ni', 'O']
  • Chemical System: Ba-Ni-O-V
  • Density: 4.65531709915737
  • Atomic Density: 0.07520856168121533
  • Unit Cell Volume: 172.85266077953702
  • Molar Volume: 8.007254261191564
  • Full Formula: Ba1 V2 Ni2 O8
  • Reduced Formula: BaV2(NiO4)2
  • Formula Anonymous: AB2C2D8
  • Spacegroup Number: 148
  • Spacegroup Symbol: R-3H
  • Crystal System: trigonal
  • Pointgroup: -3

Thermodynamics:

  • Final energy: -100.76265054
  • Final energy per atom: -7.7509731184615385
  • 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.