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  1. Third-Parties
  2. MatprojStructure
  3. mp-1227702

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-1227702
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 42
  • Number of elements: 5
  • Element list: ['Ca', 'Si', 'S', 'Cl', 'O']
  • Chemical System: Ca-Cl-O-S-Si
  • Density: 3.007388842636583
  • Atomic Density: 0.07341392112000292
  • Unit Cell Volume: 572.0985796596602
  • Molar Volume: 8.202995655491778
  • Full Formula: Ca10 Si3 S3 Cl2 O24
  • Reduced Formula: Ca10Si3S3(ClO12)2
  • Formula Anonymous: A2B3C3D10E24
  • Spacegroup Number: 174
  • Spacegroup Symbol: P-6
  • Crystal System: hexagonal
  • Pointgroup: -6

Thermodynamics:

  • Final energy: -299.45124362
  • Final energy per atom: -7.129791514761905
  • 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.