Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-556721

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-556721
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 48
  • Number of elements: 4
  • Element list: ['Ba', 'Re', 'Br', 'O']
  • Chemical System: Ba-Br-O-Re
  • Density: 6.037700248972867
  • Atomic Density: 0.055754182100359935
  • Unit Cell Volume: 860.9219648061186
  • Molar Volume: 10.801235948829609
  • Full Formula: Ba10 Re6 Br2 O30
  • Reduced Formula: Ba5Re3BrO15
  • Formula Anonymous: AB3C5D15
  • Spacegroup Number: 185
  • Spacegroup Symbol: P6_3cm
  • Crystal System: hexagonal
  • Pointgroup: 6mm

Thermodynamics:

  • Final energy: -378.70210047
  • Final energy per atom: -7.889627093125
  • 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.