Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-559692

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-559692
  • 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: 120
  • Number of elements: 4
  • Element list: ['Ta', 'Cd', 'P', 'O']
  • Chemical System: Cd-O-P-Ta
  • Density: 3.6147151604046743
  • Atomic Density: 0.06555823958146821
  • Unit Cell Volume: 1830.4335315605576
  • Molar Volume: 9.18594031573465
  • Full Formula: Ta8 Cd4 P24 O84
  • Reduced Formula: Ta2Cd(P2O7)3
  • Formula Anonymous: AB2C6D21
  • Spacegroup Number: 62
  • Spacegroup Symbol: Pnma
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -978.44429901
  • Final energy per atom: -8.15370249175
  • 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.