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  1. Third-Parties
  2. MatprojStructure
  3. mp-1233612

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-1233612
  • 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: 17
  • Number of elements: 5
  • Element list: ['Ca', 'Tl', 'C', 'O', 'F']
  • Chemical System: C-Ca-F-O-Tl
  • Density: 6.229538477938789
  • Atomic Density: 0.04477401566328061
  • Unit Cell Volume: 379.6845055812535
  • Molar Volume: 13.450079629419497
  • Full Formula: Ca1 Tl6 C2 O6 F2
  • Reduced Formula: CaTl6C2(O3F)2
  • Formula Anonymous: AB2C2D6E6
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -95.58166102
  • Final energy per atom: -5.622450648235294
  • 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.