Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1213509

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-1213509
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 60
  • Number of elements: 3
  • Element list: ['Cu', 'Br', 'O']
  • Chemical System: Br-Cu-O
  • Density: 3.0639240344292933
  • Atomic Density: 0.06663605625343699
  • Unit Cell Volume: 900.413430407735
  • Molar Volume: 9.037360700183072
  • Full Formula: Cu4 Br8 O48
  • Reduced Formula: Cu(BrO6)2
  • Formula Anonymous: AB2C12
  • Spacegroup Number: 205
  • Spacegroup Symbol: Pa-3
  • Crystal System: cubic
  • Pointgroup: m-3

Thermodynamics:

  • Final energy: -243.45187135
  • Final energy per atom: -4.057531189166666
  • 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.