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  1. Third-Parties
  2. MatprojStructure
  3. mp-644385

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-644385
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 3
  • Number of elements: 3
  • Element list: ['H', 'C', 'N']
  • Chemical System: C-H-N
  • Density: 0.9683393154627958
  • Atomic Density: 0.06473342052134294
  • Unit Cell Volume: 46.343912863539856
  • Molar Volume: 9.302985554447055
  • Full Formula: H1 C1 N1
  • Reduced Formula: HCN
  • Formula Anonymous: ABC
  • Spacegroup Number: 107
  • Spacegroup Symbol: I4mm
  • Crystal System: tetragonal
  • Pointgroup: 4mm

Thermodynamics:

  • Final energy: -20.3728901
  • Final energy per atom: -6.7909633666666664
  • 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.