Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1218134

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-1218134
  • 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: 13
  • Number of elements: 4
  • Element list: ['Ta', 'Cu', 'Re', 'Se']
  • Chemical System: Cu-Re-Se-Ta
  • Density: 8.551915078888886
  • Atomic Density: 0.04683414656766814
  • Unit Cell Volume: 277.5752512371929
  • Molar Volume: 12.858440264944154
  • Full Formula: Ta2 Cu1 Re2 Se8
  • Reduced Formula: Ta2Cu(ReSe4)2
  • Formula Anonymous: AB2C2D8
  • Spacegroup Number: 156
  • Spacegroup Symbol: P3m1
  • Crystal System: trigonal
  • Pointgroup: 3m1

Thermodynamics:

  • Final energy: -88.8173233
  • Final energy per atom: -6.832101792307692
  • 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.