Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1195660

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-1195660
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 92
  • Number of elements: 5
  • Element list: ['Ba', 'Ga', 'B', 'H', 'O']
  • Chemical System: B-Ba-Ga-H-O
  • Density: 3.7124536261964387
  • Atomic Density: 0.09197233336736406
  • Unit Cell Volume: 1000.3008147300715
  • Molar Volume: 6.547774248529535
  • Full Formula: Ba8 Ga2 B20 H14 O48
  • Reduced Formula: Ba4GaB10H7O24
  • Formula Anonymous: AB4C7D10E24
  • Spacegroup Number: 9
  • Spacegroup Symbol: C1c1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -681.75546167
  • Final energy per atom: -7.410385452934783
  • 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.