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  1. Third-Parties
  2. MatprojStructure
  3. mp-1196017

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-1196017
  • 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: 144
  • Number of elements: 3
  • Element list: ['H', 'C', 'N']
  • Chemical System: C-H-N
  • Density: 1.1892297217778591
  • Atomic Density: 0.1091160207666628
  • Unit Cell Volume: 1319.6962186509186
  • Molar Volume: 5.519025270246923
  • Full Formula: H80 C16 N48
  • Reduced Formula: H5CN3
  • Formula Anonymous: AB3C5
  • Spacegroup Number: 61
  • Spacegroup Symbol: Pbca
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -870.4657263199999
  • Final energy per atom: -6.044900877222222
  • 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.