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Sm12Dy3Al

Alexandria ALEX

Alex-ID: agm005928362 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Sm12Dy3Al
Alex-ID
agm005928362
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
512.19
ų
Cell a
5.0163
Å
Cell b
5.0163
Å
Cell c
20.3546
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm12Dy3Al
Sm
12.00 · 75.0%
Dy
3.00 · 18.8%
Al
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0421
eV/atom
Formation energy
-0.0126
eV/atom
Corrected total energy
-74.4414
eV
Raw total energy
-74.4414
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.6211
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C12_5_spg123

Decomposition

Dy2Al Sm3Dy5 Sm

Computed at

2023-07-19 11:22:49.252263

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: agm005928362).

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 agm005928362
data_agm005928362
_cell_length_a     5.01632
_cell_length_b     5.01632
_cell_length_c     20.35459
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       512.19269
_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 0.50000 0.50000 0.00000 1.00000
  Sm2 Sm 0.50000 0.50000 0.24384 1.00000
  Sm3 Sm 0.50000 0.50000 0.50000 1.00000
  Sm4 Sm 0.50000 0.50000 0.75616 1.00000
  Sm5 Sm 0.50000 0.00000 0.11727 1.00000
  Sm6 Sm 0.50000 0.00000 0.37240 1.00000
  Sm7 Sm 0.50000 0.00000 0.62760 1.00000
  Sm8 Sm 0.50000 0.00000 0.88273 1.00000
  Sm9 Sm 0.00000 0.50000 0.11727 1.00000
  Sm10 Sm 0.00000 0.50000 0.37240 1.00000
  Sm11 Sm 0.00000 0.50000 0.62760 1.00000
  Sm12 Sm 0.00000 0.50000 0.88273 1.00000
  Dy1 Dy 0.00000 0.00000 0.24607 1.00000
  Dy2 Dy 0.00000 0.00000 0.50000 1.00000
  Dy3 Dy 0.00000 0.00000 0.75393 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
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