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  1. Third-Parties
  2. MatprojStructure
  3. mp-1105031

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-1105031
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 15
  • Number of elements: 4
  • Element list: ['As', 'N', 'Cl', 'O']
  • Chemical System: As-Cl-N-O
  • Density: 2.8286119030227286
  • Atomic Density: 0.05004184977475894
  • Unit Cell Volume: 299.74911134412116
  • Molar Volume: 12.034208941328071
  • Full Formula: As4 N2 Cl2 O7
  • Reduced Formula: As4N2Cl2O7
  • Formula Anonymous: A2B2C4D7
  • Spacegroup Number: 191
  • Spacegroup Symbol: P6/mmm
  • Crystal System: hexagonal
  • Pointgroup: 6/mmm

Thermodynamics:

  • Final energy: -76.61252786
  • Final energy per atom: -5.107501857333333
  • 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.