Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1245276

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-1245276
  • 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: 100
  • Number of elements: 2
  • Element list: ['Ba', 'O']
  • Chemical System: Ba-O
  • Density: 4.884183232291755
  • Atomic Density: 0.03836682910791268
  • Unit Cell Volume: 2606.418156651269
  • Molar Volume: 15.696217018773671
  • Full Formula: Ba50 O50
  • Reduced Formula: BaO
  • Formula Anonymous: AB
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -602.77431641
  • Final energy per atom: -6.027743164099999
  • 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.