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  1. Third-Parties
  2. MatprojStructure
  3. mp-686949

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-686949
  • 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: 56
  • Number of elements: 4
  • Element list: ['Th', 'Cr', 'I', 'O']
  • Chemical System: Cr-I-O-Th
  • Density: 5.418352762535627
  • Atomic Density: 0.0654624356435634
  • Unit Cell Volume: 855.4524354228822
  • Molar Volume: 9.19938389214537
  • Full Formula: Th4 Cr4 I8 O40
  • Reduced Formula: ThCr(IO5)2
  • Formula Anonymous: ABC2D10
  • Spacegroup Number: 19
  • Spacegroup Symbol: P2_12_121
  • Crystal System: orthorhombic
  • Pointgroup: 222

Thermodynamics:

  • Final energy: -379.817224
  • Final energy per atom: -6.782450428571429
  • 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.