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  1. Third-Parties
  2. MatprojStructure
  3. mp-1204900

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-1204900
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 80
  • Number of elements: 3
  • Element list: ['Sc', 'Fe', 'Br']
  • Chemical System: Br-Fe-Sc
  • Density: 4.1679587135735146
  • Atomic Density: 0.03951587318620069
  • Unit Cell Volume: 2024.5029035050338
  • Molar Volume: 15.239801817420014
  • Full Formula: Sc32 Fe8 Br40
  • Reduced Formula: Sc4FeBr5
  • Formula Anonymous: AB4C5
  • Spacegroup Number: 134
  • Spacegroup Symbol: P4_2/nnm
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -459.80429093
  • Final energy per atom: -5.747553636625
  • 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.