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  1. Third-Parties
  2. MatprojStructure
  3. mp-866312

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-866312
  • 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: 26
  • Number of elements: 5
  • Element list: ['Ca', 'Re', 'H', 'Cl', 'O']
  • Chemical System: Ca-Cl-H-O-Re
  • Density: 3.518904141647676
  • Atomic Density: 0.07615067393272583
  • Unit Cell Volume: 341.4283637590563
  • Molar Volume: 7.908191023128924
  • Full Formula: Ca2 Re2 H8 Cl2 O12
  • Reduced Formula: CaReH4ClO6
  • Formula Anonymous: ABCD4E6
  • Spacegroup Number: 63
  • Spacegroup Symbol: Cmcm
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -170.54938434000002
  • Final energy per atom: -6.559591705384616
  • 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.