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  1. Third-Parties
  2. MatprojStructure
  3. mp-996948

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-996948
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 56
  • Number of elements: 3
  • Element list: ['Ca', 'Cr', 'O']
  • Chemical System: Ca-Cr-O
  • Density: 3.7009865692028803
  • Atomic Density: 0.07498278664367099
  • Unit Cell Volume: 746.8380745319599
  • Molar Volume: 8.031364303140776
  • Full Formula: Ca8 Cr16 O32
  • Reduced Formula: CaCr2O4
  • Formula Anonymous: AB2C4
  • Spacegroup Number: 33
  • Spacegroup Symbol: Pna2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -461.37390079
  • Final energy per atom: -8.238819656964285
  • 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.