Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-981356

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-981356
  • 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: 13
  • Number of elements: 3
  • Element list: ['Zr', 'Fe', 'Ge']
  • Chemical System: Fe-Ge-Zr
  • Density: 7.988974283843689
  • Atomic Density: 0.07254550451152467
  • Unit Cell Volume: 179.19787156397547
  • Molar Volume: 8.301190818851243
  • Full Formula: Zr1 Fe6 Ge6
  • Reduced Formula: Zr(FeGe)6
  • Formula Anonymous: AB6C6
  • Spacegroup Number: 191
  • Spacegroup Symbol: P6/mmm
  • Crystal System: hexagonal
  • Pointgroup: 6/mmm

Thermodynamics:

  • Final energy: -90.41974394
  • Final energy per atom: -6.955364918461539
  • 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.