Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-581138

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-581138
  • 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: 108
  • Number of elements: 5
  • Element list: ['Cs', 'Ti', 'V', 'P', 'O']
  • Chemical System: Cs-O-P-Ti-V
  • Density: 3.4686544192048903
  • Atomic Density: 0.06655499182396293
  • Unit Cell Volume: 1622.7182520833082
  • Molar Volume: 9.048368266543376
  • Full Formula: Cs8 Ti4 V12 P12 O72
  • Reduced Formula: Cs2TiV3(PO6)3
  • Formula Anonymous: AB2C3D3E18
  • Spacegroup Number: 184
  • Spacegroup Symbol: P6cc
  • Crystal System: hexagonal
  • Pointgroup: 6mm

Thermodynamics:

  • Final energy: -859.40086906
  • Final energy per atom: -7.957415454259259
  • 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.