Download Simmate

You can install Simmate to host your own server and access advanced features

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-558753

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-558753
  • 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: 24
  • Number of elements: 4
  • Element list: ['Bi', 'B', 'O', 'F']
  • Chemical System: B-Bi-F-O
  • Density: 5.988139839390159
  • Atomic Density: 0.09199388937662394
  • Unit Cell Volume: 260.88689327770186
  • Molar Volume: 6.546239973989243
  • Full Formula: Bi3 B6 O12 F3
  • Reduced Formula: BiB2O4F
  • Formula Anonymous: ABC2D4
  • Spacegroup Number: 145
  • Spacegroup Symbol: P3_2
  • Crystal System: trigonal
  • Pointgroup: 3

Thermodynamics:

  • Final energy: -179.6993408
  • Final energy per atom: -7.4874725333333325
  • 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.