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  1. Third-Parties
  2. MatprojStructure
  3. mp-693655

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-693655
  • Created at: Sept. 4, 2022, 2:40 p.m.
  • Last updated at: Nov. 28, 2021, 1:34 a.m.
  • Input Source: Materials Project

Structure:

  • Number of sites: 51
  • Number of elements: 5
  • Element list: ['Ba', 'Sm', 'Si', 'B', 'N']
  • Chemical System: B-Ba-N-Si-Sm
  • Density: 5.439361002977753
  • Atomic Density: 0.07176533800631074
  • Unit Cell Volume: 710.649478102023
  • Molar Volume: 8.391433702256705
  • Full Formula: Ba4 Sm7 Si12 B1 N27
  • Reduced Formula: Ba4Sm7Si12BN27
  • Formula Anonymous: AB4C7D12E27
  • Spacegroup Number: 174
  • Spacegroup Symbol: P-6
  • Crystal System: hexagonal
  • Pointgroup: -6

Thermodynamics:

  • Final energy: -411.22112478
  • Final energy per atom: -8.063159309411764
  • 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.