Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-561081

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-561081
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 58
  • Number of elements: 5
  • Element list: ['Cu', 'H', 'C', 'N', 'O']
  • Chemical System: C-Cu-H-N-O
  • Density: 2.0140605445741695
  • Atomic Density: 0.10415881254615188
  • Unit Cell Volume: 556.8419856390038
  • Molar Volume: 5.781691066544792
  • Full Formula: Cu2 H20 C4 N16 O16
  • Reduced Formula: CuH10C2(NO)8
  • Formula Anonymous: AB2C8D8E10
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -365.20705904
  • Final energy per atom: -6.2966734317241375
  • 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.