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  1. Third-Parties
  2. MatprojStructure
  3. mp-1238661

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-1238661
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 52
  • Number of elements: 5
  • Element list: ['H', 'C', 'Cl', 'O', 'F']
  • Chemical System: C-Cl-F-H-O
  • Density: 1.263310184264971
  • Atomic Density: 0.07756268136774065
  • Unit Cell Volume: 670.4255072546717
  • Molar Volume: 7.76422456496545
  • Full Formula: H26 C4 Cl4 O16 F2
  • Reduced Formula: H13C2Cl2O8F
  • Formula Anonymous: AB2C2D8E13
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -260.88468424
  • Final energy per atom: -5.0170131584615385
  • 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.