Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1105040

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-1105040
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 13
  • Number of elements: 2
  • Element list: ['Ta', 'Zn']
  • Chemical System: Ta-Zn
  • Density: 12.587575499479165
  • Atomic Density: 0.06384333457834834
  • Unit Cell Volume: 203.62344927404192
  • Molar Volume: 9.432685181269232
  • Full Formula: Ta6 Zn7
  • Reduced Formula: Ta6Zn7
  • Formula Anonymous: A6B7
  • Spacegroup Number: 166
  • Spacegroup Symbol: R-3mH
  • Crystal System: trigonal
  • Pointgroup: -3m

Thermodynamics:

  • Final energy: -81.0827556
  • Final energy per atom: -6.237135046153846
  • 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.