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  1. Third-Parties
  2. MatprojStructure
  3. mp-774676

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-774676
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 96
  • Number of elements: 4
  • Element list: ['Ca', 'V', 'H', 'O']
  • Chemical System: Ca-H-O-V
  • Density: 2.3204825917919556
  • Atomic Density: 0.09836382221744348
  • Unit Cell Volume: 975.9685810885021
  • Molar Volume: 6.122312679846286
  • Full Formula: Ca2 V10 H38 O46
  • Reduced Formula: CaV5H19O23
  • Formula Anonymous: AB5C19D23
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -618.2516836899999
  • Final energy per atom: -6.440121705104166
  • 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.