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  1. Third-Parties
  2. MatprojStructure
  3. mp-555067

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-555067
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 88
  • Number of elements: 7
  • Element list: ['As', 'C', 'S', 'N', 'Cl', 'O', 'F']
  • Chemical System: As-C-Cl-F-N-O-S
  • Density: 2.0414781496698002
  • Atomic Density: 0.05354262604102516
  • Unit Cell Volume: 1643.550316948838
  • Molar Volume: 11.247376539555132
  • Full Formula: As4 C16 S16 N16 Cl8 O8 F20
  • Reduced Formula: AsC4S4N4Cl2O2F5
  • Formula Anonymous: AB2C2D4E4F4G5
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -538.59222273
  • Final energy per atom: -6.120366167386364
  • 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.