Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1193268

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-1193268
  • 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: 30
  • Number of elements: 4
  • Element list: ['Cu', 'H', 'C', 'O']
  • Chemical System: C-Cu-H-O
  • Density: 3.6239750270094433
  • Atomic Density: 0.09497805439089652
  • Unit Cell Volume: 315.8624399330236
  • Molar Volume: 6.340560246912377
  • Full Formula: Cu6 H4 C4 O16
  • Reduced Formula: Cu3H2(CO4)2
  • Formula Anonymous: A2B2C3D8
  • Spacegroup Number: 4
  • Spacegroup Symbol: P12_11
  • Crystal System: monoclinic
  • Pointgroup: 2

Thermodynamics:

  • Final energy: -194.27816751
  • Final energy per atom: -6.475938917
  • 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.