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  1. Third-Parties
  2. MatprojStructure
  3. mp-1229037

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-1229037
  • 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: 39
  • Number of elements: 4
  • Element list: ['As', 'Se', 'Br', 'F']
  • Chemical System: As-Br-F-Se
  • Density: 3.3504721070669023
  • Atomic Density: 0.03941391529711509
  • Unit Cell Volume: 989.4982446175454
  • Molar Volume: 15.27922489964044
  • Full Formula: As3 Se9 Br9 F18
  • Reduced Formula: AsSe3(BrF2)3
  • Formula Anonymous: AB3C3D6
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -154.59160576
  • Final energy per atom: -3.963887327179487
  • 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.