Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-21728

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-21728
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 44
  • Number of elements: 4
  • Element list: ['Tl', 'V', 'Cu', 'O']
  • Chemical System: Cu-O-Tl-V
  • Density: 5.2510143672662
  • Atomic Density: 0.07879352254363571
  • Unit Cell Volume: 558.421537451037
  • Molar Volume: 7.642938868058538
  • Full Formula: Tl2 V6 Cu10 O26
  • Reduced Formula: TlV3Cu5O13
  • Formula Anonymous: AB3C5D13
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -298.5807284
  • Final energy per atom: -6.785925645454546
  • 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.