Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-698401

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-698401
  • 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: 48
  • Number of elements: 5
  • Element list: ['Cu', 'H', 'C', 'N', 'O']
  • Chemical System: C-Cu-H-N-O
  • Density: 1.7916059204158865
  • Atomic Density: 0.1058250588602609
  • Unit Cell Volume: 453.57876968802526
  • Molar Volume: 5.690656660018561
  • Full Formula: Cu2 H22 C10 N2 O12
  • Reduced Formula: CuH11C5NO6
  • Formula Anonymous: ABC5D6E11
  • Spacegroup Number: 15
  • Spacegroup Symbol: C12/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -287.89476153
  • Final energy per atom: -5.997807531875
  • 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.