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SmAlRu

Alexandria ALEX

Alex-ID: agm070566862 · Space group: I4/mmm (#139)

Basic Information

Formula
SmAlRu
Alex-ID
agm070566862
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
131.76
ų
Cell a
7.3546
Å
Cell b
7.3546
Å
Cell c
7.3546
Å
α angle
144.76
°
β angle
144.76
°
γ angle
50.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmAlRu
Sm
2.00 · 33.3%
Al
2.00 · 33.3%
Ru
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0434
eV/atom
Formation energy
-0.4834
eV/atom
Corrected total energy
-38.3904
eV
Raw total energy
-38.3904
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
5.6877
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC_12837_spg1

Decomposition

SmAlRu

Computed at

2025-02-22 00:56:44

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: agm070566862).

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 agm070566862
data_agm070566862
_cell_length_a     7.35460
_cell_length_b     7.35460
_cell_length_c     7.35460
_cell_angle_alpha  144.76066
_cell_angle_beta   144.76066
_cell_angle_gamma  50.69134
_cell_volume       131.76457
_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 0.14342 0.14342 0.00000 1.00000
  Sm2 Sm 0.85658 0.85658 0.00000 1.00000
  Al1 Al 0.40061 0.40061 0.00000 1.00000
  Al2 Al 0.59939 0.59939 0.00000 1.00000
  Ru1 Ru 0.50000 0.00000 0.50000 1.00000
  Ru2 Ru 0.00000 0.50000 0.50000 1.00000
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