Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1363137

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-1363137
  • 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: 54
  • Number of elements: 5
  • Element list: ['Ba', 'Ca', 'V', 'P', 'O']
  • Chemical System: Ba-Ca-O-P-V
  • Density: 3.650094469357351
  • Atomic Density: 0.07163522888470043
  • Unit Cell Volume: 753.8190474258834
  • Molar Volume: 8.406674835495899
  • Full Formula: Ba4 Ca2 V4 P8 O36
  • Reduced Formula: Ba2CaV2(P2O9)2
  • Formula Anonymous: AB2C2D4E18
  • Spacegroup Number: 7
  • Spacegroup Symbol: P1c1
  • Crystal System: monoclinic
  • Pointgroup: m

Thermodynamics:

  • Final energy: -426.06126921
  • Final energy per atom: -7.890023503888888
  • 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.