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Nd5AlSn5

Alexandria ALEX

Alex-ID: agm003673073 · Space group: Immm (#71)

Basic Information

Formula
Nd5AlSn5
Alex-ID
agm003673073
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
334.65
ų
Cell a
5.7862
Å
Cell b
9.7801
Å
Cell c
6.6322
Å
α angle
110.04
°
β angle
90.00
°
γ angle
107.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5AlSn5
Nd
5.00 · 45.5%
Al
1.00 · 9.1%
Sn
5.00 · 45.5%

Energy & Stability

Energy above hull
0.3695
eV/atom
Formation energy
-0.3628
eV/atom
Corrected total energy
-51.6128
eV
Raw total energy
-51.6128
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
8.8660
Total magnetisation
0.8172
μB

Additional Information

Prototype ID

AB5C5_33_spg71

Decomposition

Nd3Sn4 NdAl3 NdSn

Computed at

2022-04-09 10:29:05.299532

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: agm003673073).

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 agm003673073
data_agm003673073
_cell_length_a     5.78619
_cell_length_b     9.78009
_cell_length_c     6.63221
_cell_angle_alpha  110.04255
_cell_angle_beta   90.00000
_cell_angle_gamma  107.20640
_cell_volume       334.64767
_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 0.67911 0.35823 0.17524 1.00000
  Nd2 Nd 0.67295 0.34589 0.66902 1.00000
  Nd3 Nd 0.00000 0.00000 0.50000 1.00000
  Nd4 Nd 0.32705 0.65411 0.33098 1.00000
  Nd5 Nd 0.32089 0.64177 0.82476 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.84379 0.68758 0.08215 1.00000
  Sn2 Sn 0.84386 0.68772 0.60726 1.00000
  Sn3 Sn 0.50000 0.00000 0.00000 1.00000
  Sn4 Sn 0.15614 0.31228 0.39274 1.00000
  Sn5 Sn 0.15621 0.31242 0.91785 1.00000
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