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  1. Third-Parties
  2. MatprojStructure
  3. mp-550745

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-550745
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 40
  • Number of elements: 4
  • Element list: ['Ti', 'Fe', 'Bi', 'O']
  • Chemical System: Bi-Fe-O-Ti
  • Density: 7.738226836324551
  • Atomic Density: 0.07544603366536672
  • Unit Cell Volume: 530.1802898932497
  • Molar Volume: 7.982050834786887
  • Full Formula: Ti4 Fe4 Bi8 O24
  • Reduced Formula: TiFe(BiO3)2
  • Formula Anonymous: ABC2D6
  • Spacegroup Number: 146
  • Spacegroup Symbol: R3H
  • Crystal System: trigonal
  • Pointgroup: 3

Thermodynamics:

  • Final energy: -302.46251219
  • Final energy per atom: -7.561562804749999
  • 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.