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  1. Third-Parties
  2. MatprojStructure
  3. mp-558844

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-558844
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:39 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 48
  • Number of elements: 4
  • Element list: ['S', 'N', 'Cl', 'O']
  • Chemical System: Cl-N-O-S
  • Density: 1.9443208833224057
  • Atomic Density: 0.04802494581758327
  • Unit Cell Volume: 999.4805654195212
  • Molar Volume: 12.539609691334883
  • Full Formula: S12 N12 Cl12 O12
  • Reduced Formula: SNClO
  • Formula Anonymous: ABCD
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -257.04682253
  • Final energy per atom: -5.355142136041667
  • 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.