Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1199346

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-1199346
  • 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: 72
  • Number of elements: 3
  • Element list: ['Ba', 'Ga', 'O']
  • Chemical System: Ba-Ga-O
  • Density: 4.18454422830391
  • Atomic Density: 0.060841697122135684
  • Unit Cell Volume: 1183.3989419372172
  • Molar Volume: 9.89804861608471
  • Full Formula: Ba8 Ga16 O48
  • Reduced Formula: Ba(GaO3)2
  • Formula Anonymous: AB2C6
  • Spacegroup Number: 61
  • Spacegroup Symbol: Pbca
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -419.07852043
  • Final energy per atom: -5.820535005972222
  • 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.