Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1245564

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-1245564
  • Created at: Sept. 4, 2022, 2:44 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 3
  • Number of elements: 3
  • Element list: ['Y', 'Cu', 'O']
  • Chemical System: Cu-O-Y
  • Density: 4.9316606108473335
  • Atomic Density: 0.052892135361418124
  • Unit Cell Volume: 56.719207487098984
  • Molar Volume: 11.385701709431865
  • Full Formula: Y1 Cu1 O1
  • Reduced Formula: YCuO
  • Formula Anonymous: ABC
  • Spacegroup Number: 160
  • Spacegroup Symbol: R3mH
  • Crystal System: trigonal
  • Pointgroup: 3m

Thermodynamics:

  • Final energy: -21.00445008
  • Final energy per atom: -7.001483360000001
  • 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.