Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1225381

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-1225381
  • Created at: Sept. 4, 2022, 2:41 p.m.
  • Last updated at: Nov. 28, 2021, 1:35 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 2
  • Number of elements: 2
  • Element list: ['Er', 'Zr']
  • Chemical System: Er-Zr
  • Density: 8.036893820579508
  • Atomic Density: 0.037448734251327734
  • Unit Cell Volume: 53.40634443283194
  • Molar Volume: 16.081026182577816
  • Full Formula: Er1 Zr1
  • Reduced Formula: ErZr
  • Formula Anonymous: AB
  • Spacegroup Number: 187
  • Spacegroup Symbol: P-6m2
  • Crystal System: hexagonal
  • Pointgroup: -6m2

Thermodynamics:

  • Final energy: -12.96495527
  • Final energy per atom: -6.482477635
  • 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.