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  1. Third-Parties
  2. MatprojStructure
  3. mp-1199577

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-1199577
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 184
  • Number of elements: 4
  • Element list: ['H', 'C', 'N', 'O']
  • Chemical System: C-H-N-O
  • Density: 1.3461266147594797
  • Atomic Density: 0.08136741362522112
  • Unit Cell Volume: 2261.3475321644764
  • Molar Volume: 7.401170188028861
  • Full Formula: H56 C56 N24 O48
  • Reduced Formula: H7C7(NO2)3
  • Formula Anonymous: A3B6C7D7
  • Spacegroup Number: 61
  • Spacegroup Symbol: Pbca
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -1270.27304397
  • Final energy per atom: -6.903657847663043
  • 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.