Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-634812

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-634812
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 12
  • Number of elements: 2
  • Element list: ['H', 'O']
  • Chemical System: H-O
  • Density: 1.2191611624866607
  • Atomic Density: 0.12226221516663288
  • Unit Cell Volume: 98.1497021270638
  • Molar Volume: 4.925594348010414
  • Full Formula: H8 O4
  • Reduced Formula: H2O
  • Formula Anonymous: AB2
  • Spacegroup Number: 20
  • Spacegroup Symbol: C222_1
  • Crystal System: orthorhombic
  • Pointgroup: 222

Thermodynamics:

  • Final energy: -61.4976815
  • Final energy per atom: -5.124806791666667
  • 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.