Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-581733

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-581733
  • 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: 12
  • Number of elements: 3
  • Element list: ['Zr', 'Cu', 'P']
  • Chemical System: Cu-P-Zr
  • Density: 6.657358616810801
  • Atomic Density: 0.052359828299606746
  • Unit Cell Volume: 229.18333366822992
  • Molar Volume: 11.501452459967732
  • Full Formula: Zr8 Cu2 P2
  • Reduced Formula: Zr4CuP
  • Formula Anonymous: ABC4
  • Spacegroup Number: 124
  • Spacegroup Symbol: P4/mcc
  • Crystal System: tetragonal
  • Pointgroup: 4/mmm

Thermodynamics:

  • Final energy: -94.14249001
  • Final energy per atom: -7.845207500833333
  • 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.