Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-653838

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-653838
  • Created at: Sept. 4, 2022, 2:47 p.m.
  • Last updated at: Nov. 28, 2021, 1:37 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 64
  • Number of elements: 4
  • Element list: ['Zr', 'Fe', 'Si', 'B']
  • Chemical System: B-Fe-Si-Zr
  • Density: 7.309851653197684
  • Atomic Density: 0.08502911702209048
  • Unit Cell Volume: 752.6833423822673
  • Molar Volume: 7.082445368020761
  • Full Formula: Zr4 Fe48 Si8 B4
  • Reduced Formula: ZrFe12Si2B
  • Formula Anonymous: ABC2D12
  • Spacegroup Number: 217
  • Spacegroup Symbol: I-43m
  • Crystal System: cubic
  • Pointgroup: -43m

Thermodynamics:

  • Final energy: -512.36052051
  • Final energy per atom: -8.00563313296875
  • 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.