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  1. Third-Parties
  2. MatprojStructure
  3. mp-561321

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-561321
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 104
  • Number of elements: 6
  • Element list: ['As', 'Se', 'S', 'N', 'Cl', 'F']
  • Chemical System: As-Cl-F-N-S-Se
  • Density: 2.609322929226686
  • Atomic Density: 0.051654751615594054
  • Unit Cell Volume: 2013.3675363294833
  • Molar Volume: 11.658444909029386
  • Full Formula: As8 Se8 S16 N16 Cl8 F48
  • Reduced Formula: AsSeS2N2ClF6
  • Formula Anonymous: ABCD2E2F6
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -513.14947273
  • Final energy per atom: -4.9341295454807685
  • 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.