Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1199983

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-1199983
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 64
  • Number of elements: 4
  • Element list: ['Cu', 'Mo', 'H', 'O']
  • Chemical System: Cu-H-Mo-O
  • Density: 4.083892011669392
  • Atomic Density: 0.0940027946211119
  • Unit Cell Volume: 680.8308227213744
  • Molar Volume: 6.406342262773005
  • Full Formula: Cu12 Mo4 H16 O32
  • Reduced Formula: Cu3Mo(HO2)4
  • Formula Anonymous: AB3C4D8
  • Spacegroup Number: 58
  • Spacegroup Symbol: Pnnm
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -385.32390205
  • Final energy per atom: -6.02068596953125
  • 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.