Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-531656

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-531656
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 145
  • Number of elements: 3
  • Element list: ['Cu', 'O', 'Ta']
  • Chemical System: Cu-O-Ta
  • Density: 7.960689024677046
  • Atomic Density: 0.08268970156212356
  • Unit Cell Volume: 1753.543636761872
  • Molar Volume: 7.2828183512981415
  • Full Formula: Ta32 Cu17 O96
  • Reduced Formula: Ta32Cu17O96
  • Formula Anonymous: A17B32C96
  • Spacegroup Number: 47
  • Spacegroup Symbol: Pmmm
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -1324.07530367
  • Final energy per atom: -9.131553818413794
  • 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.