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  1. Third-Parties
  2. MatprojStructure
  3. mp-1216937

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-1216937
  • 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: 32
  • Number of elements: 4
  • Element list: ['Ti', 'Nb', 'H', 'O']
  • Chemical System: H-Nb-O-Ti
  • Density: 3.462306022752792
  • Atomic Density: 0.075212019751682
  • Unit Cell Volume: 425.4639099661244
  • Molar Volume: 8.0068861066124
  • Full Formula: Ti4 Nb4 H4 O20
  • Reduced Formula: TiNbHO5
  • Formula Anonymous: ABCD5
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -276.21348520000004
  • Final energy per atom: -8.631671412500001
  • 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.