Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1200865

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-1200865
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 64
  • Number of elements: 4
  • Element list: ['Cu', 'H', 'C', 'O']
  • Chemical System: C-Cu-H-O
  • Density: 2.0881471723177403
  • Atomic Density: 0.09785566717115965
  • Unit Cell Volume: 654.0244612308187
  • Molar Volume: 6.154105259398677
  • Full Formula: Cu4 H24 C8 O28
  • Reduced Formula: CuH6C2O7
  • Formula Anonymous: AB2C6D7
  • Spacegroup Number: 54
  • Spacegroup Symbol: Pcca
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -392.45614219
  • Final energy per atom: -6.13212722171875
  • 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.