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  1. Third-Parties
  2. MatprojStructure
  3. mp-557687

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-557687
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 20
  • Number of elements: 4
  • Element list: ['Tl', 'H', 'C', 'O']
  • Chemical System: C-H-O-Tl
  • Density: 4.778122054053189
  • Atomic Density: 0.05768732600374902
  • Unit Cell Volume: 346.69660366473266
  • Molar Volume: 10.439278741414759
  • Full Formula: Tl4 H4 C4 O8
  • Reduced Formula: TlHCO2
  • Formula Anonymous: ABCD2
  • Spacegroup Number: 52
  • Spacegroup Symbol: Pnna
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -123.15204351
  • Final energy per atom: -6.1576021755
  • 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.