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  1. Third-Parties
  2. MatprojStructure
  3. mp-998787

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-998787
  • 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: 10
  • Number of elements: 3
  • Element list: ['Ca', 'Tl', 'Cl']
  • Chemical System: Ca-Cl-Tl
  • Density: 3.9321143989165837
  • Atomic Density: 0.033749110873689
  • Unit Cell Volume: 296.3041022747671
  • Molar Volume: 17.843850116640837
  • Full Formula: Ca2 Tl2 Cl6
  • Reduced Formula: CaTlCl3
  • Formula Anonymous: ABC3
  • Spacegroup Number: 63
  • Spacegroup Symbol: Cmcm
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -42.10446287
  • Final energy per atom: -4.210446287
  • 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.