Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-29577

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-29577
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 12
  • Number of elements: 3
  • Element list: ['Cs', 'Br', 'O']
  • Chemical System: Br-Cs-O
  • Density: 3.516201426620852
  • Atomic Density: 0.0458985270648184
  • Unit Cell Volume: 261.4462983322639
  • Molar Volume: 13.120553414482055
  • Full Formula: Cs2 Br2 O8
  • Reduced Formula: CsBrO4
  • Formula Anonymous: ABC4
  • Spacegroup Number: 141
  • Spacegroup Symbol: I4_1/amd
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -54.9418803
  • Final energy per atom: -4.578490025
  • 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.