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  1. Third-Parties
  2. MatprojStructure
  3. mp-731744

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-731744
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 28
  • Number of elements: 4
  • Element list: ['Fe', 'S', 'Br', 'N']
  • Chemical System: Br-Fe-N-S
  • Density: 2.3600546648051153
  • Atomic Density: 0.034679665182107716
  • Unit Cell Volume: 807.3895711786181
  • Molar Volume: 17.36504873497742
  • Full Formula: Fe2 S8 Br8 N10
  • Reduced Formula: FeS4Br4N5
  • Formula Anonymous: AB4C4D5
  • Spacegroup Number: 9
  • Spacegroup Symbol: C1c1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -141.39730809
  • Final energy per atom: -5.0499038603571424
  • 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.