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BaSm(SiNi2)2

Alexandria ALEX

Alex-ID: agm030109997 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
BaSm(SiNi2)2
Alex-ID
agm030109997
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
146.99
ų
Cell a
10.7856
Å
Cell b
10.7856
Å
Cell c
10.7856
Å
α angle
21.45
°
β angle
21.45
°
γ angle
21.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSm(SiNi2)2
Ba
1.00 · 12.5%
Sm
1.00 · 12.5%
Si
2.00 · 25.0%
Ni
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0441
eV/atom
Formation energy
-0.5439
eV/atom
Corrected total energy
-44.9792
eV
Raw total energy
-44.9792
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9584
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_78_spg166

Decomposition

BaSiNi2 SmSiNi4 Sm2Si4Ni7 Ba

Computed at

2025-02-06 14:11:18

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm030109997).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm030109997
data_agm030109997
_cell_length_a     10.78557
_cell_length_b     10.78557
_cell_length_c     10.78557
_cell_angle_alpha  21.44871
_cell_angle_beta   21.44871
_cell_angle_gamma  21.44871
_cell_volume       146.98564
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ba1 Ba 0.50000 0.50000 0.50000 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.25739 0.25739 0.25739 1.00000
  Si2 Si 0.74261 0.74261 0.74261 1.00000
  Ni1 Ni 0.60374 0.60374 0.60374 1.00000
  Ni2 Ni 0.09044 0.09044 0.09044 1.00000
  Ni3 Ni 0.90956 0.90956 0.90956 1.00000
  Ni4 Ni 0.39626 0.39626 0.39626 1.00000
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