Download Simmate

You can install Simmate to host your own server and access advanced features

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1195103

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-1195103
  • 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: 108
  • Number of elements: 5
  • Element list: ['Co', 'H', 'C', 'N', 'O']
  • Chemical System: C-Co-H-N-O
  • Density: 1.9162849650204588
  • Atomic Density: 0.10348957635612209
  • Unit Cell Volume: 1043.5833617518822
  • Molar Volume: 5.819079536355403
  • Full Formula: Co4 H40 C16 N16 O32
  • Reduced Formula: CoH10C4(NO2)4
  • Formula Anonymous: AB4C4D8E10
  • Spacegroup Number: 33
  • Spacegroup Symbol: Pna2_1
  • Crystal System: orthorhombic
  • Pointgroup: mm2

Thermodynamics:

  • Final energy: -703.62165089
  • Final energy per atom: -6.515015286018518
  • 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.