Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1101287

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-1101287
  • Created at: Sept. 4, 2022, 2:45 p.m.
  • Last updated at: Nov. 28, 2021, 1:36 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 36
  • Number of elements: 5
  • Element list: ['Ti', 'V', 'Cr', 'P', 'O']
  • Chemical System: Cr-O-P-Ti-V
  • Density: 3.115568156369052
  • Atomic Density: 0.07778384607102734
  • Unit Cell Volume: 462.8210331374853
  • Molar Volume: 7.742148356229336
  • Full Formula: Ti3 V1 Cr2 P6 O24
  • Reduced Formula: Ti3VCr2(PO4)6
  • Formula Anonymous: AB2C3D6E24
  • Spacegroup Number: 146
  • Spacegroup Symbol: R3H
  • Crystal System: trigonal
  • Pointgroup: 3

Thermodynamics:

  • Final energy: -304.18404676999995
  • Final energy per atom: -8.449556854722221
  • 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.