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  1. Third-Parties
  2. MatprojStructure
  3. mp-695553

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-695553
  • 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: 51
  • Number of elements: 5
  • Element list: ['Ba', 'Nd', 'Si', 'B', 'N']
  • Chemical System: B-Ba-N-Nd-Si
  • Density: 5.257261445306377
  • Atomic Density: 0.07066277150503372
  • Unit Cell Volume: 721.7378955532048
  • Molar Volume: 8.522367056563876
  • Full Formula: Ba4 Nd7 Si12 B1 N27
  • Reduced Formula: Ba4Nd7Si12BN27
  • Formula Anonymous: AB4C7D12E27
  • Spacegroup Number: 174
  • Spacegroup Symbol: P-6
  • Crystal System: hexagonal
  • Pointgroup: -6

Thermodynamics:

  • Final energy: -410.50283484
  • Final energy per atom: -8.049075192941176
  • 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.