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  1. Third-Parties
  2. MatprojStructure
  3. mp-555790

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-555790
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 18
  • Number of elements: 3
  • Element list: ['Tl', 'C', 'O']
  • Chemical System: C-O-Tl
  • Density: 5.183182571057884
  • Atomic Density: 0.05521358849234655
  • Unit Cell Volume: 326.006703992715
  • Molar Volume: 10.906990334154356
  • Full Formula: Tl4 C6 O8
  • Reduced Formula: Tl2C3O4
  • Formula Anonymous: A2B3C4
  • Spacegroup Number: 5
  • Spacegroup Symbol: C121
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -124.69956731
  • Final energy per atom: -6.927753739444444
  • 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.