Download Simmate

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

learn more
  1. Third-Parties
  2. MatprojStructure
  3. mp-1070137

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-1070137
  • Created at: Sept. 4, 2022, 2:39 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 5
  • Number of elements: 3
  • Element list: ['Ba', 'Si', 'Pd']
  • Chemical System: Ba-Pd-Si
  • Density: 5.36773151414181
  • Atomic Density: 0.04927574667834462
  • Unit Cell Volume: 101.46979674683179
  • Molar Volume: 12.221307977960223
  • Full Formula: Ba1 Si3 Pd1
  • Reduced Formula: BaSi3Pd
  • Formula Anonymous: ABC3
  • Spacegroup Number: 107
  • Spacegroup Symbol: I4mm
  • Crystal System: tetragonal
  • Pointgroup: 4mm

Thermodynamics:

  • Final energy: -25.55579956
  • Final energy per atom: -5.111159912
  • 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.