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  1. Third-Parties
  2. MatprojStructure
  3. mp-1234072

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-1234072
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 23
  • Number of elements: 5
  • Element list: ['Ca', 'Te', 'H', 'O', 'F']
  • Chemical System: Ca-F-H-O-Te
  • Density: 3.605022305622558
  • Atomic Density: 0.06222218148868559
  • Unit Cell Volume: 369.6430991282794
  • Molar Volume: 9.678446843100573
  • Full Formula: Ca1 Te4 H4 O6 F8
  • Reduced Formula: CaTe4H4(O3F4)2
  • Formula Anonymous: AB4C4D6E8
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -118.40986508999998
  • Final energy per atom: -5.148255003913043
  • 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.