Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1147689

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-1147689
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 15
  • Number of elements: 3
  • Element list: ['Ta', 'Cu', 'O']
  • Chemical System: Cu-O-Ta
  • Density: 5.818068412934971
  • Atomic Density: 0.07614370848625118
  • Unit Cell Volume: 196.99592124158835
  • Molar Volume: 7.90891444575146
  • Full Formula: Ta1 Cu6 O8
  • Reduced Formula: Ta(Cu3O4)2
  • Formula Anonymous: AB6C8
  • Spacegroup Number: 225
  • Spacegroup Symbol: Fm-3m
  • Crystal System: cubic
  • Pointgroup: m-3m

Thermodynamics:

  • Final energy: -96.71895902
  • Final energy per atom: -6.447930601333334
  • 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.