Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-696735

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-696735
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 36
  • Number of elements: 2
  • Element list: ['H', 'O']
  • Chemical System: H-O
  • Density: 1.1868222360373095
  • Atomic Density: 0.11901914205581948
  • Unit Cell Volume: 302.4723534229154
  • Molar Volume: 5.059808578670179
  • Full Formula: H24 O12
  • Reduced Formula: H2O
  • Formula Anonymous: AB2
  • Spacegroup Number: 92
  • Spacegroup Symbol: P4_12_12
  • Crystal System: tetragonal
  • Pointgroup: 422

Thermodynamics:

  • Final energy: -186.24912665
  • Final energy per atom: -5.1735868513888885
  • 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.