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  1. Third-Parties
  2. MatprojStructure
  3. mp-644330

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-644330
  • Created at: Sept. 4, 2022, 2:43 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 28
  • Number of elements: 4
  • Element list: ['H', 'C', 'N', 'O']
  • Chemical System: C-H-N-O
  • Density: 1.8415151768839373
  • Atomic Density: 0.1762125464851748
  • Unit Cell Volume: 158.89901461900564
  • Molar Volume: 3.4175436880748205
  • Full Formula: H16 C6 N4 O2
  • Reduced Formula: H8C3N2O
  • Formula Anonymous: AB2C3D8
  • Spacegroup Number: 43
  • Spacegroup Symbol: Fdd2
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -157.93536121999998
  • Final energy per atom: -5.640548614999999
  • 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.