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  1. Third-Parties
  2. MatprojStructure
  3. mp-997571

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-997571
  • 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: 18
  • Number of elements: 4
  • Element list: ['H', 'C', 'I', 'N']
  • Chemical System: C-H-I-N
  • Density: 2.1435900877042293
  • Atomic Density: 0.07308383299364149
  • Unit Cell Volume: 246.29250085399946
  • Molar Volume: 8.24004504597336
  • Full Formula: H12 C2 I2 N2
  • Reduced Formula: H6CIN
  • Formula Anonymous: ABCD6
  • Spacegroup Number: 11
  • Spacegroup Symbol: P12_1/m1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -86.00936679
  • Final energy per atom: -4.778298155
  • 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.