Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1120801

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-1120801
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 40
  • Number of elements: 4
  • Element list: ['Ti', 'Zn', 'Sn', 'O']
  • Chemical System: O-Sn-Ti-Zn
  • Density: 5.537475616288328
  • Atomic Density: 0.08872558431084425
  • Unit Cell Volume: 450.8282510697549
  • Molar Volume: 6.787377966316711
  • Full Formula: Ti8 Zn4 Sn4 O24
  • Reduced Formula: Ti2ZnSnO6
  • Formula Anonymous: ABC2D6
  • Spacegroup Number: 137
  • Spacegroup Symbol: P4_2/nmc
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -309.11487216
  • Final energy per atom: -7.727871804
  • 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.