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Sm5Al6

Alexandria ALEX

Alex-ID: agm005537573 · Space group: P2/m (#10)

Basic Information

Formula
Sm5Al6
Alex-ID
agm005537573
Elements
2
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
277.09
ų
Cell a
5.9551
Å
Cell b
7.3675
Å
Cell c
7.6950
Å
α angle
90.00
°
β angle
55.16
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5Al6
Sm
5.00 · 45.5%
Al
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1320
eV/atom
Formation energy
-0.3004
eV/atom
Corrected total energy
-49.3955
eV
Raw total energy
-49.3955
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
9.8715
Total magnetisation
0.0033
μB

Additional Information

Prototype ID

A5B6_90_spg10

Decomposition

SmAl SmAl2

Computed at

2023-05-28 09:01:02.676991

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: agm005537573).

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 agm005537573
data_agm005537573
_cell_length_a     5.95509
_cell_length_b     7.36753
_cell_length_c     7.69503
_cell_angle_alpha  89.99907
_cell_angle_beta   55.15787
_cell_angle_gamma  89.99916
_cell_volume       277.08997
_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 0.50000 0.00000 1.00000
  Sm2 Sm 0.58021 1.00000 0.22812 1.00000
  Sm3 Sm 0.41979 0.00000 0.77188 1.00000
  Sm4 Sm 0.68256 0.50001 0.58614 1.00000
  Sm5 Sm 0.31744 0.49999 0.41386 1.00000
  Al1 Al 0.50000 0.31880 0.00000 1.00000
  Al2 Al 0.50000 0.68120 1.00000 1.00000
  Al3 Al 0.98439 0.17988 0.69752 1.00000
  Al4 Al 0.98441 0.82011 0.69751 1.00000
  Al5 Al 0.01561 0.82012 0.30248 1.00000
  Al6 Al 0.01559 0.17989 0.30249 1.00000
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