Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1101701

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-1101701
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 52
  • Number of elements: 3
  • Element list: ['Ta', 'In', 'O']
  • Chemical System: In-O-Ta
  • Density: 8.564206809190091
  • Atomic Density: 0.08363599414715622
  • Unit Cell Volume: 621.7418771696168
  • Molar Volume: 7.200417501350121
  • Full Formula: Ta12 In4 O36
  • Reduced Formula: Ta3InO9
  • Formula Anonymous: AB3C9
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -487.15174823
  • Final energy per atom: -9.368302850576923
  • 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.