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  1. Third-Parties
  2. MatprojStructure
  3. mp-29738

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-29738
  • 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: 5
  • Number of elements: 3
  • Element list: ['Tl', 'Cl', 'O']
  • Chemical System: Cl-O-Tl
  • Density: 5.072115205708987
  • Atomic Density: 0.05305999060271018
  • Unit Cell Volume: 94.23296052646891
  • Molar Volume: 11.34968305043839
  • Full Formula: Tl1 Cl1 O3
  • Reduced Formula: TlClO3
  • Formula Anonymous: ABC3
  • Spacegroup Number: 160
  • Spacegroup Symbol: R3mH
  • Crystal System: trigonal
  • Pointgroup: 3m

Thermodynamics:

  • Final energy: -22.66424294
  • Final energy per atom: -4.532848588
  • 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.