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Sm5Al2

Alexandria ALEX

Alex-ID: agm003288752 · Space group: C2/c (#15)

Basic Information

Formula
Sm5Al2
Alex-ID
agm003288752
Elements
2
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
400.84
ų
Cell a
5.6463
Å
Cell b
9.0016
Å
Cell c
8.4635
Å
α angle
98.21
°
β angle
109.49
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5Al2
Sm
10.00 · 71.4%
Al
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0465
eV/atom
Formation energy
-0.1833
eV/atom
Corrected total energy
-64.7833
eV
Raw total energy
-64.7833
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0180
eV
DOS at Fermi level
12.8367
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B5_163_spg15

Decomposition

SmAl Sm

Computed at

2022-01-15 18:14:33.865896

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: agm003288752).

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 agm003288752
data_agm003288752
_cell_length_a     5.64629
_cell_length_b     9.00163
_cell_length_c     8.46351
_cell_angle_alpha  98.21304
_cell_angle_beta   109.48539
_cell_angle_gamma  90.00000
_cell_volume       400.84447
_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 0.33399 0.45008 0.23725 1.00000
  Sm2 Sm 0.09674 0.04992 0.76275 1.00000
  Sm3 Sm 0.11942 0.67675 0.54823 1.00000
  Sm4 Sm 0.57119 0.82325 0.45177 1.00000
  Sm5 Sm 0.88058 0.32325 0.45177 1.00000
  Sm6 Sm 0.42881 0.17675 0.54823 1.00000
  Sm7 Sm 0.90326 0.95008 0.23725 1.00000
  Sm8 Sm 0.66601 0.54992 0.76275 1.00000
  Sm9 Sm 0.76381 0.25000 1.00000 1.00000
  Sm10 Sm 0.23619 0.75000 0.00000 1.00000
  Al1 Al 0.20888 0.39996 0.83436 1.00000
  Al2 Al 0.37452 0.10004 0.16564 1.00000
  Al3 Al 0.79112 0.60004 0.16564 1.00000
  Al4 Al 0.62548 0.89996 0.83436 1.00000
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