Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1041142

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-1041142
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 42
  • Number of elements: 3
  • Element list: ['Ca', 'V', 'O']
  • Chemical System: Ca-O-V
  • Density: 3.852459784114157
  • Atomic Density: 0.07885098544141625
  • Unit Cell Volume: 532.6502866752966
  • Molar Volume: 7.637369052888068
  • Full Formula: Ca6 V12 O24
  • Reduced Formula: CaV2O4
  • Formula Anonymous: AB2C4
  • Spacegroup Number: 156
  • Spacegroup Symbol: P3m1
  • Crystal System: trigonal
  • Pointgroup: 3m1

Thermodynamics:

  • Final energy: -354.70736409999995
  • Final energy per atom: -8.44541343095238
  • 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.