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Nd5Sm4Al

Alexandria ALEX

Alex-ID: agm003661133 · Space group: I4mm (#107)

Basic Information

Formula
Nd5Sm4Al
Alex-ID
agm003661133
Elements
3
Sites
10
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
340.55
ų
Cell a
5.9202
Å
Cell b
8.1416
Å
Cell c
8.1416
Å
α angle
82.40
°
β angle
68.68
°
γ angle
68.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5Sm4Al
Nd
5.00 · 50.0%
Sm
4.00 · 40.0%
Al
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1971
eV/atom
Formation energy
0.1164
eV/atom
Corrected total energy
-45.3371
eV
Raw total energy
-45.3371
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.9931
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C5_149_spg79

Decomposition

Nd3Sm5 SmAl Nd

Computed at

2022-04-06 04:06:18.079459

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: agm003661133).

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 agm003661133
data_agm003661133
_cell_length_a     5.92015
_cell_length_b     8.14159
_cell_length_c     8.14159
_cell_angle_alpha  82.40402
_cell_angle_beta   68.68009
_cell_angle_gamma  68.68009
_cell_volume       340.54719
_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
  Nd1 Nd 0.78011 0.36836 0.99981 1.00000
  Nd2 Nd 0.14846 0.99981 0.63164 1.00000
  Nd3 Nd 0.77991 0.00019 0.36836 1.00000
  Nd4 Nd 0.14827 0.63164 0.00019 1.00000
  Nd5 Nd 0.65280 0.00000 1.00000 1.00000
  Sm1 Sm 0.45629 0.31306 0.68708 1.00000
  Sm2 Sm 0.76935 0.68708 0.68694 1.00000
  Sm3 Sm 0.14336 0.31292 0.31306 1.00000
  Sm4 Sm 0.45642 0.68694 0.31292 1.00000
  Al1 Al 0.17534 0.00000 1.00000 1.00000
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