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  1. Third-Parties
  2. MatprojStructure
  3. mp-556885

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-556885
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 48
  • Number of elements: 4
  • Element list: ['Fe', 'B', 'I', 'O']
  • Chemical System: B-Fe-I-O
  • Density: 3.9346919871167896
  • Atomic Density: 0.09837016560301713
  • Unit Cell Volume: 487.9528229494795
  • Molar Volume: 6.121917883419009
  • Full Formula: Fe6 B14 I2 O26
  • Reduced Formula: Fe3B7IO13
  • Formula Anonymous: AB3C7D13
  • Spacegroup Number: 161
  • Spacegroup Symbol: R3cH
  • Crystal System: trigonal
  • Pointgroup: 3m

Thermodynamics:

  • Final energy: -387.49394948
  • Final energy per atom: -8.072790614166667
  • 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.