Navigation

HEAS Data Platform · Materials Science Database

SmSiNi6B

Alexandria ALEX

Alex-ID: agm005070643 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
SmSiNi6B
Alex-ID
agm005070643
Elements
4
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
245.90
ų
Cell a
6.1524
Å
Cell b
7.8443
Å
Cell c
7.1279
Å
α angle
123.38
°
β angle
115.57
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmSiNi6B
Sm
2.00 · 11.1%
Si
2.00 · 11.1%
Ni
12.00 · 66.7%
B
2.00 · 11.1%

Energy & Stability

Energy above hull
0.3863
eV/atom
Formation energy
-0.1290
eV/atom
Corrected total energy
-105.3766
eV
Raw total energy
-105.3766
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0642
eV
DOS at Fermi level
7.8326
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_122_spg74

Decomposition

SmNi5 SmSi2Ni9 SmSiNi4 Sm3Si4Ni29B10

Computed at

2022-08-06 08:55:02.521674

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: agm005070643).

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 agm005070643
data_agm005070643
_cell_length_a     6.15242
_cell_length_b     7.84428
_cell_length_c     7.12793
_cell_angle_alpha  123.38412
_cell_angle_beta   115.56733
_cell_angle_gamma  90.00000
_cell_volume       245.90136
_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
  Sm1 Sm 0.81297 0.56297 0.62594 1.00000
  Sm2 Sm 0.18703 0.43703 0.37406 1.00000
  Si1 Si 0.50000 0.00000 0.50000 1.00000
  Si2 Si 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.46822 0.71822 0.93643 1.00000
  Ni2 Ni 0.90973 0.15973 0.81946 1.00000
  Ni3 Ni 0.85390 0.10580 0.24652 1.00000
  Ni4 Ni 0.39262 0.64071 0.24652 1.00000
  Ni5 Ni 0.39262 0.10580 0.24652 1.00000
  Ni6 Ni 0.85390 0.64071 0.24652 1.00000
  Ni7 Ni 0.53178 0.28178 0.06357 1.00000
  Ni8 Ni 0.09027 0.84027 0.18054 1.00000
  Ni9 Ni 0.14610 0.89420 0.75348 1.00000
  Ni10 Ni 0.60738 0.35929 0.75348 1.00000
  Ni11 Ni 0.60738 0.89420 0.75348 1.00000
  Ni12 Ni 0.14610 0.35929 0.75348 1.00000
  B1 B 0.50000 0.50000 0.00000 1.00000
  B2 B 0.50000 0.00000 0.00000 1.00000
Get direct link