Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1227361

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-1227361
  • 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: 16
  • Number of elements: 4
  • Element list: ['Ca', 'Bi', 'Br', 'O']
  • Chemical System: Bi-Br-Ca-O
  • Density: 6.329596440999172
  • Atomic Density: 0.04579771056010298
  • Unit Cell Volume: 349.36244201557355
  • Molar Volume: 13.149436262969513
  • Full Formula: Ca2 Bi4 Br4 O6
  • Reduced Formula: CaBi2Br2O3
  • Formula Anonymous: AB2C2D3
  • Spacegroup Number: 129
  • Spacegroup Symbol: P4/nmm1
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -85.78511316
  • Final energy per atom: -5.3615695725
  • 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.