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  1. Third-Parties
  2. MatprojStructure
  3. mp-1195695

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-1195695
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 44
  • Number of elements: 6
  • Element list: ['H', 'C', 'I', 'N', 'O', 'F']
  • Chemical System: C-F-H-I-N-O
  • Density: 1.8518945158731488
  • Atomic Density: 0.09052085738990322
  • Unit Cell Volume: 486.07582018890383
  • Molar Volume: 6.652765930022793
  • Full Formula: H24 C8 I2 N2 O4 F4
  • Reduced Formula: H12C4IN(OF)2
  • Formula Anonymous: ABC2D2E4F12
  • Spacegroup Number: 12
  • Spacegroup Symbol: C12/m1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -225.57931280000005
  • Final energy per atom: -5.126802563636365
  • 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.