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SmDy(AlNi2)2

Alexandria ALEX

Alex-ID: agm034403256 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
SmDy(AlNi2)2
Alex-ID
agm034403256
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
137.25
ų
Cell a
9.4632
Å
Cell b
9.4632
Å
Cell c
9.4632
Å
α angle
25.40
°
β angle
25.40
°
γ angle
25.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmDy(AlNi2)2
Sm
1.00 · 12.5%
Dy
1.00 · 12.5%
Al
2.00 · 25.0%
Ni
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0050
eV/atom
Formation energy
-0.5559
eV/atom
Corrected total energy
-44.4012
eV
Raw total energy
-44.4012
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2877
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_78_spg166

Decomposition

SmAlNi2 SmAl3Ni2 Dy3(AlNi3)2

Computed at

2024-09-25 11:29:10.121386

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: agm034403256).

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 agm034403256
data_agm034403256
_cell_length_a     9.46316
_cell_length_b     9.46316
_cell_length_c     9.46316
_cell_angle_alpha  25.40092
_cell_angle_beta   25.40092
_cell_angle_gamma  25.40092
_cell_volume       137.24702
_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 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Al1 Al 0.75192 0.75192 0.75192 1.00000
  Al2 Al 0.24808 0.24808 0.24808 1.00000
  Ni1 Ni 0.40060 0.40060 0.40060 1.00000
  Ni2 Ni 0.89755 0.89755 0.89755 1.00000
  Ni3 Ni 0.10245 0.10245 0.10245 1.00000
  Ni4 Ni 0.59940 0.59940 0.59940 1.00000
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