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  1. Third-Parties
  2. MatprojStructure
  3. mp-726207

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-726207
  • 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: 39
  • Number of elements: 3
  • Element list: ['Ca', 'S', 'O']
  • Chemical System: Ca-O-S
  • Density: 1.9881479052361304
  • Atomic Density: 0.05891241740607303
  • Unit Cell Volume: 661.9996550333318
  • Molar Volume: 10.222192578672223
  • Full Formula: Ca3 S6 O30
  • Reduced Formula: Ca(SO5)2
  • Formula Anonymous: AB2C10
  • Spacegroup Number: 172
  • Spacegroup Symbol: P6_4
  • Crystal System: hexagonal
  • Pointgroup: 6

Thermodynamics:

  • Final energy: -227.53084411
  • Final energy per atom: -5.834124207948718
  • 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.