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  1. Third-Parties
  2. MatprojStructure
  3. mp-653096

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-653096
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 56
  • Number of elements: 4
  • Element list: ['Se', 'S', 'N', 'Cl']
  • Chemical System: Cl-N-S-Se
  • Density: 2.791311655930438
  • Atomic Density: 0.04072894075685795
  • Unit Cell Volume: 1374.9436876914287
  • Molar Volume: 14.785900757770113
  • Full Formula: Se16 S8 N16 Cl16
  • Reduced Formula: Se2S(NCl)2
  • Formula Anonymous: AB2C2D2
  • Spacegroup Number: 61
  • Spacegroup Symbol: Pbca
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -255.89716761
  • Final energy per atom: -4.56959227875
  • 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.