Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1245299

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-1245299
  • Created at: Sept. 4, 2022, 2:48 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 105
  • Number of elements: 2
  • Element list: ['Ta', 'O']
  • Chemical System: O-Ta
  • Density: 6.225788565251012
  • Atomic Density: 0.05939179127177297
  • Unit Cell Volume: 1767.9210839007503
  • Molar Volume: 10.139685352211512
  • Full Formula: Ta30 O75
  • Reduced Formula: Ta2O5
  • Formula Anonymous: A2B5
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -1059.3033631
  • Final energy per atom: -10.088603458095239
  • 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.