Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1102442

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-1102442
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 12
  • Number of elements: 1
  • Element list: ['O']
  • Chemical System: O
  • Density: 2.885545384530622
  • Atomic Density: 0.1086113259310781
  • Unit Cell Volume: 110.485714976124
  • Molar Volume: 5.5446710629621565
  • Full Formula: O12
  • Reduced Formula: O
  • Formula Anonymous: A
  • Spacegroup Number: 92
  • Spacegroup Symbol: P4_12_12
  • Crystal System: tetragonal
  • Pointgroup: 422

Thermodynamics:

  • Final energy: -50.50069568000001
  • Final energy per atom: -4.208391306666667
  • 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.