Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1199492

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-1199492
  • 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: 66
  • Number of elements: 4
  • Element list: ['Ti', 'H', 'N', 'F']
  • Chemical System: F-H-N-Ti
  • Density: 1.9570645187960656
  • Atomic Density: 0.08703673829854348
  • Unit Cell Volume: 758.3004750662225
  • Molar Volume: 6.919079089732822
  • Full Formula: Ti4 H22 N16 F24
  • Reduced Formula: Ti2H11(N2F3)4
  • Formula Anonymous: A2B8C11D12
  • Spacegroup Number: 4
  • Spacegroup Symbol: P12_11
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -394.84334166
  • Final energy per atom: -5.982474873636364
  • 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.