Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1352773

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-1352773
  • 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: 52
  • Number of elements: 4
  • Element list: ['Ti', 'Zn', 'As', 'O']
  • Chemical System: As-O-Ti-Zn
  • Density: 4.417285921825163
  • Atomic Density: 0.07723458967471201
  • Unit Cell Volume: 673.2734674840349
  • Molar Volume: 7.7972069060810405
  • Full Formula: Ti6 Zn6 As8 O32
  • Reduced Formula: Ti3Zn3(AsO4)4
  • Formula Anonymous: A3B3C4D16
  • Spacegroup Number: 14
  • Spacegroup Symbol: P12_1/c1
  • Crystal System: monoclinic
  • Pointgroup: 2/m

Thermodynamics:

  • Final energy: -362.54849568
  • Final energy per atom: -6.9720864553846145
  • 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.