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HEAS Data Platform · Materials Science Database

Sm2AlGaNi6

Alexandria ALEX

Alex-ID: agm004931334 · Space group: C2/m (#12)

Basic Information

Formula
Sm2AlGaNi6
Alex-ID
agm004931334
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
165.40
ų
Cell a
6.2767
Å
Cell b
6.2914
Å
Cell c
6.2897
Å
α angle
46.42
°
β angle
80.84
°
γ angle
98.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2AlGaNi6
Sm
2.00 · 20.0%
Al
1.00 · 10.0%
Ga
1.00 · 10.0%
Ni
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1228
eV/atom
Formation energy
-0.3811
eV/atom
Corrected total energy
-54.7362
eV
Raw total energy
-54.7362
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0187
eV
DOS at Fermi level
5.2238
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_393_spg12

Decomposition

SmGaNi2 SmAlNi4

Computed at

2023-01-10 04:13:00.189864

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: agm004931334).

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 agm004931334
data_agm004931334
_cell_length_a     6.27670
_cell_length_b     6.29142
_cell_length_c     6.28972
_cell_angle_alpha  46.42482
_cell_angle_beta   80.84024
_cell_angle_gamma  98.69997
_cell_volume       165.39776
_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 0.20124 0.74865 0.54730 1.00000
  Sm2 Sm 0.79876 0.25135 0.45270 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.26267 0.76238 0.99812 1.00000
  Ni2 Ni 0.57700 0.74904 0.17316 1.00000
  Ni3 Ni 0.26209 0.26155 0.49902 1.00000
  Ni4 Ni 0.73733 0.23762 0.00188 1.00000
  Ni5 Ni 0.42300 0.25096 0.82684 1.00000
  Ni6 Ni 0.73791 0.73845 0.50098 1.00000
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