Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1218132

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-1218132
  • Created at: Sept. 4, 2022, 2:42 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 34
  • Number of elements: 4
  • Element list: ['Ta', 'Sb', 'P', 'O']
  • Chemical System: O-P-Sb-Ta
  • Density: 3.973987883341688
  • Atomic Density: 0.06591575835780612
  • Unit Cell Volume: 515.8098889713149
  • Molar Volume: 9.136116931721265
  • Full Formula: Ta3 Sb1 P6 O24
  • Reduced Formula: Ta3Sb(PO4)6
  • Formula Anonymous: AB3C6D24
  • Spacegroup Number: 146
  • Spacegroup Symbol: R3H
  • Crystal System: trigonal
  • Pointgroup: 3

Thermodynamics:

  • Final energy: -288.41914152
  • Final energy per atom: -8.482915927058823
  • 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.