Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-866807

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-866807
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 26
  • Number of elements: 5
  • Element list: ['Ti', 'Zn', 'H', 'O', 'F']
  • Chemical System: F-H-O-Ti-Zn
  • Density: 2.2872439278267036
  • Atomic Density: 0.10678934786712942
  • Unit Cell Volume: 243.46997635335313
  • Molar Volume: 5.639271032437555
  • Full Formula: Ti1 Zn1 H12 O6 F6
  • Reduced Formula: TiZnH12(OF)6
  • Formula Anonymous: ABC6D6E12
  • Spacegroup Number: 148
  • Spacegroup Symbol: R-3H
  • Crystal System: trigonal
  • Pointgroup: -3

Thermodynamics:

  • Final energy: -140.40248222
  • Final energy per atom: -5.40009547
  • 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.