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  1. Third-Parties
  2. MatprojStructure
  3. mp-697022

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-697022
  • 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: 54
  • Number of elements: 4
  • Element list: ['Ca', 'Si', 'H', 'O']
  • Chemical System: Ca-H-O-Si
  • Density: 2.5365155904334724
  • Atomic Density: 0.08076149310037976
  • Unit Cell Volume: 668.6354836565804
  • Molar Volume: 7.456698147612236
  • Full Formula: Ca12 Si4 H12 O26
  • Reduced Formula: Ca6Si2H6O13
  • Formula Anonymous: A2B6C6D13
  • Spacegroup Number: 147
  • Spacegroup Symbol: P-3
  • Crystal System: trigonal
  • Pointgroup: -3

Thermodynamics:

  • Final energy: -363.13399454
  • Final energy per atom: -6.724703602592593
  • 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.