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  1. Third-Parties
  2. MatprojStructure
  3. mp-1190395

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-1190395
  • 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: 22
  • Number of elements: 5
  • Element list: ['Fe', 'P', 'H', 'C', 'Br']
  • Chemical System: Br-C-Fe-H-P
  • Density: 1.8719884563710272
  • Atomic Density: 0.0531566120952364
  • Unit Cell Volume: 413.87137240018944
  • Molar Volume: 11.329053005128728
  • Full Formula: Fe1 P1 H12 C4 Br4
  • Reduced Formula: FePH12(CBr)4
  • Formula Anonymous: ABC4D4E12
  • Spacegroup Number: 216
  • Spacegroup Symbol: F-43m
  • Crystal System: cubic
  • Pointgroup: -43m

Thermodynamics:

  • Final energy: -107.88933129999998
  • Final energy per atom: -4.904060513636363
  • 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.