Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-646720

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-646720
  • 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: 120
  • Number of elements: 4
  • Element list: ['V', 'Cu', 'P', 'O']
  • Chemical System: Cu-O-P-V
  • Density: 3.665289977915861
  • Atomic Density: 0.08547201250470411
  • Unit Cell Volume: 1403.968345701414
  • Molar Volume: 7.0457458336652135
  • Full Formula: V16 Cu8 P16 O80
  • Reduced Formula: V2Cu(PO5)2
  • Formula Anonymous: AB2C2D10
  • Spacegroup Number: 61
  • Spacegroup Symbol: Pbca
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -941.56573073
  • Final energy per atom: -7.846381089416667
  • 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.