Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-753596

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-753596
  • 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: 32
  • Number of elements: 5
  • Element list: ['V', 'Cr', 'P', 'H', 'O']
  • Chemical System: Cr-H-O-P-V
  • Density: 3.059680768186127
  • Atomic Density: 0.09018591558798791
  • Unit Cell Volume: 354.82258833176564
  • Molar Volume: 6.6774736617544574
  • Full Formula: V2 Cr2 P4 H4 O20
  • Reduced Formula: VCrP2(HO5)2
  • Formula Anonymous: ABC2D2E10
  • Spacegroup Number: 2
  • Spacegroup Symbol: P-1
  • Crystal System: triclinic
  • Pointgroup: -1

Thermodynamics:

  • Final energy: -244.04207973
  • Final energy per atom: -7.6263149915625
  • 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.