Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-31125

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-31125
  • 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: 22
  • Number of elements: 3
  • Element list: ['Zr', 'Cr', 'Si']
  • Chemical System: Cr-Si-Zr
  • Density: 5.796947540708705
  • Atomic Density: 0.0723374236566043
  • Unit Cell Volume: 304.13026740400693
  • Molar Volume: 8.325069453106225
  • Full Formula: Zr4 Cr8 Si10
  • Reduced Formula: Zr2Cr4Si5
  • Formula Anonymous: A2B4C5
  • Spacegroup Number: 72
  • Spacegroup Symbol: Ibam
  • Crystal System: orthorhombic
  • Pointgroup: mmm

Thermodynamics:

  • Final energy: -176.89292036
  • Final energy per atom: -8.04058728909091
  • 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.