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  1. Third-Parties
  2. MatprojStructure
  3. mp-1199286

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-1199286
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 84
  • Number of elements: 6
  • Element list: ['H', 'C', 'I', 'N', 'O', 'F']
  • Chemical System: C-F-H-I-N-O
  • Density: 1.5775972556398832
  • Atomic Density: 0.10385928397600785
  • Unit Cell Volume: 808.7866272927948
  • Molar Volume: 5.798365374241511
  • Full Formula: H50 C16 I2 N4 O4 F8
  • Reduced Formula: H25C8IN2(OF2)2
  • Formula Anonymous: AB2C2D4E8F25
  • Spacegroup Number: 12
  • Spacegroup Symbol: C12/m1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -433.03392137
  • Final energy per atom: -5.155165730595238
  • 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.