Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-681165

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-681165
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:38 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 30
  • Number of elements: 4
  • Element list: ['Ca', 'V', 'P', 'O']
  • Chemical System: Ca-O-P-V
  • Density: 3.4963516917998136
  • Atomic Density: 0.0867905028947764
  • Unit Cell Volume: 345.6599397329404
  • Molar Volume: 6.938709373882946
  • Full Formula: Ca2 V4 P4 O20
  • Reduced Formula: CaV2(PO5)2
  • Formula Anonymous: AB2C2D10
  • Spacegroup Number: 1
  • Spacegroup Symbol: P1
  • Crystal System: triclinic
  • Pointgroup: 1

Thermodynamics:

  • Final energy: -244.27936327000003
  • Final energy per atom: -8.142645442333334
  • 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.