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  1. Third-Parties
  2. MatprojStructure
  3. mp-727552

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-727552
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 72
  • Number of elements: 5
  • Element list: ['Ca', 'Cr', 'H', 'I', 'O']
  • Chemical System: Ca-Cr-H-I-O
  • Density: 3.669011384717096
  • Atomic Density: 0.07052063560649814
  • Unit Cell Volume: 1020.9777518421224
  • Molar Volume: 8.539544075585571
  • Full Formula: Ca8 Cr4 H8 I8 O44
  • Reduced Formula: Ca2CrH2I2O11
  • Formula Anonymous: AB2C2D2E11
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -439.75401815
  • Final energy per atom: -6.107694696527777
  • 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.