Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1204488

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-1204488
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 70
  • Number of elements: 4
  • Element list: ['Cu', 'H', 'C', 'O']
  • Chemical System: C-Cu-H-O
  • Density: 2.5077624580610154
  • Atomic Density: 0.10149364993621475
  • Unit Cell Volume: 689.6983214614173
  • Molar Volume: 5.93351481968055
  • Full Formula: Cu6 H20 C16 O28
  • Reduced Formula: Cu3H10(C4O7)2
  • Formula Anonymous: A3B8C10D14
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -448.27628667
  • Final energy per atom: -6.403946952428571
  • 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.