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  1. Third-Parties
  2. MatprojStructure
  3. mp-772968

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-772968
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 14
  • Number of elements: 5
  • Element list: ['Li', 'Tl', 'P', 'H', 'O']
  • Chemical System: H-Li-O-P-Tl
  • Density: 4.722491278462808
  • Atomic Density: 0.06833974560594369
  • Unit Cell Volume: 204.85882521023584
  • Molar Volume: 8.812062009601977
  • Full Formula: Li2 Tl2 P2 H2 O6
  • Reduced Formula: LiTlPHO3
  • Formula Anonymous: ABCDE3
  • Spacegroup Number: 5
  • Spacegroup Symbol: C121
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -83.64578182000001
  • Final energy per atom: -5.974698701428572
  • 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.