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  1. Third-Parties
  2. MatprojStructure
  3. mp-706455

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-706455
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 164
  • Number of elements: 4
  • Element list: ['As', 'S', 'N', 'Cl']
  • Chemical System: As-Cl-N-S
  • Density: 1.9095453164958949
  • Atomic Density: 0.03580445449026302
  • Unit Cell Volume: 4580.435656256112
  • Molar Volume: 16.819529429327613
  • Full Formula: As16 S44 N48 Cl56
  • Reduced Formula: As4S11(N6Cl7)2
  • Formula Anonymous: A4B11C12D14
  • Spacegroup Number: 114
  • Spacegroup Symbol: P-42_1c
  • Crystal System: tetragonal
  • Pointgroup: -42m

Thermodynamics:

  • Final energy: -801.4056107799998
  • Final energy per atom: -4.886619577926829
  • 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.