Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-504939

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-504939
  • 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: 53
  • Number of elements: 5
  • Element list: ['V', 'Cu', 'H', 'O', 'F']
  • Chemical System: Cu-F-H-O-V
  • Density: 2.553509778527823
  • Atomic Density: 0.11063240498428788
  • Unit Cell Volume: 479.06397775161
  • Molar Volume: 5.4433786925768
  • Full Formula: V2 Cu3 H24 O12 F12
  • Reduced Formula: V2Cu3H24(OF)12
  • Formula Anonymous: A2B3C12D12E24
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -282.3522295
  • Final energy per atom: -5.327400556603774
  • 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.