Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-779079

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-779079
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 36
  • Number of elements: 5
  • Element list: ['Ti', 'V', 'P', 'W', 'O']
  • Chemical System: O-P-Ti-V-W
  • Density: 3.568493679409508
  • Atomic Density: 0.0774295434205422
  • Unit Cell Volume: 464.93881288274696
  • Molar Volume: 7.777574933242232
  • Full Formula: Ti3 V2 P6 W1 O24
  • Reduced Formula: Ti3V2P6WO24
  • Formula Anonymous: AB2C3D6E24
  • Spacegroup Number: 146
  • Spacegroup Symbol: R3H
  • Crystal System: trigonal
  • Pointgroup: 3

Thermodynamics:

  • Final energy: -307.06731767
  • Final energy per atom: -8.529647713055557
  • 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.