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  1. Third-Parties
  2. MatprojStructure
  3. mp-553984

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-553984
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 80
  • Number of elements: 6
  • Element list: ['As', 'P', 'H', 'C', 'S', 'O']
  • Chemical System: As-C-H-O-P-S
  • Density: 1.558266763117641
  • Atomic Density: 0.0686930935737613
  • Unit Cell Volume: 1164.6003380834431
  • Molar Volume: 8.766733956352605
  • Full Formula: As2 P6 H36 C12 S12 O12
  • Reduced Formula: AsP3H18C6(SO)6
  • Formula Anonymous: AB3C6D6E6F18
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -436.22119142
  • Final energy per atom: -5.45276489275
  • 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.