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  1. Third-Parties
  2. MatprojStructure
  3. mp-758253

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-758253
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 54
  • Number of elements: 4
  • Element list: ['Ca', 'H', 'I', 'O']
  • Chemical System: Ca-H-I-O
  • Density: 2.9801998566557337
  • Atomic Density: 0.0973088854878102
  • Unit Cell Volume: 554.9339069016933
  • Molar Volume: 6.188685370108764
  • Full Formula: Ca2 H24 I4 O24
  • Reduced Formula: CaH12(IO6)2
  • Formula Anonymous: AB2C12D12
  • Spacegroup Number: 43
  • Spacegroup Symbol: Fdd2
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -282.61136989
  • Final energy per atom: -5.233543886851852
  • 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.