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  1. Third-Parties
  2. MatprojStructure
  3. mp-1228480

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-1228480
  • 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: 54
  • Number of elements: 3
  • Element list: ['Ba', 'Si', 'Ni']
  • Chemical System: Ba-Ni-Si
  • Density: 3.6839927162511
  • Atomic Density: 0.04826101358600456
  • Unit Cell Volume: 1118.9155798348113
  • Molar Volume: 12.478272445041206
  • Full Formula: Ba8 Si43 Ni3
  • Reduced Formula: Ba8Si43Ni3
  • Formula Anonymous: A3B8C43
  • Spacegroup Number: 155
  • Spacegroup Symbol: R32H
  • Crystal System: trigonal
  • Pointgroup: 32

Thermodynamics:

  • Final energy: -277.65881553
  • Final energy per atom: -5.141829917222223
  • 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.