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  1. Third-Parties
  2. MatprojStructure
  3. mp-696387

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-696387
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 45
  • Number of elements: 5
  • Element list: ['Ca', 'Mg', 'H', 'Cl', 'O']
  • Chemical System: Ca-Cl-H-Mg-O
  • Density: 1.5936341922730166
  • Atomic Density: 0.08343854369630208
  • Unit Cell Volume: 539.3190965052086
  • Molar Volume: 7.2174566971342
  • Full Formula: Ca1 Mg2 H24 Cl6 O12
  • Reduced Formula: CaMg2H24(ClO2)6
  • Formula Anonymous: AB2C6D12E24
  • Spacegroup Number: 148
  • Spacegroup Symbol: R-3H
  • Crystal System: trigonal
  • Pointgroup: -3

Thermodynamics:

  • Final energy: -225.40774465
  • Final energy per atom: -5.0090609922222225
  • 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.