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  1. Third-Parties
  2. MatprojStructure
  3. mp-560961

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-560961
  • Created at: Sept. 4, 2022, 2:46 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 120
  • Number of elements: 4
  • Element list: ['H', 'C', 'N', 'O']
  • Chemical System: C-H-N-O
  • Density: 1.4925772677710678
  • Atomic Density: 0.09870388851032304
  • Unit Cell Volume: 1215.7575735980217
  • Molar Volume: 6.101219365202789
  • Full Formula: H44 C40 N4 O32
  • Reduced Formula: H11C10NO8
  • Formula Anonymous: AB8C10D11
  • Spacegroup Number: 56
  • Spacegroup Symbol: Pccn
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -791.86003252
  • Final energy per atom: -6.5988336043333335
  • 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.