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  1. Third-Parties
  2. MatprojStructure
  3. mp-21646

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-21646
  • 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: 56
  • Number of elements: 5
  • Element list: ['Ca', 'V', 'Ni', 'P', 'O']
  • Chemical System: Ca-Ni-O-P-V
  • Density: 3.4157150705567636
  • Atomic Density: 0.08097139586948887
  • Unit Cell Volume: 691.6022553231242
  • Molar Volume: 7.437368091945202
  • Full Formula: Ca4 V4 Ni4 P8 O36
  • Reduced Formula: CaVNiP2O9
  • Formula Anonymous: ABCD2E9
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -440.44302392
  • Final energy per atom: -7.865053998571428
  • 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.