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Nd5Y2Sn5

Alexandria ALEX

Alex-ID: agm003373553 · Space group: C2/m (#12)

Basic Information

Formula
Nd5Y2Sn5
Alex-ID
agm003373553
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
404.71
ų
Cell a
4.4627
Å
Cell b
7.8126
Å
Cell c
12.8710
Å
α angle
108.92
°
β angle
90.00
°
γ angle
106.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5Y2Sn5
Nd
5.00 · 41.7%
Y
2.00 · 16.7%
Sn
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1992
eV/atom
Formation energy
-0.5599
eV/atom
Corrected total energy
-63.5213
eV
Raw total energy
-63.5213
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
7.9966
Total magnetisation
0.2257
μB

Additional Information

Prototype ID

A2B5C5_0_spg12

Decomposition

Nd3Y2Sn3 Nd2Y3Sn4 Nd4Sn3

Computed at

2022-02-08 22:22:57.646772

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: agm003373553).

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 agm003373553
data_agm003373553
_cell_length_a     4.46268
_cell_length_b     7.81261
_cell_length_c     12.87102
_cell_angle_alpha  108.91552
_cell_angle_beta   90.00000
_cell_angle_gamma  106.59516
_cell_volume       404.70667
_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 0.50000 0.00000 0.50000 1.00000
  Nd2 Nd 0.66026 0.32051 0.04153 1.00000
  Nd3 Nd 0.72737 0.45473 0.34430 1.00000
  Nd4 Nd 0.27263 0.54527 0.65570 1.00000
  Nd5 Nd 0.33974 0.67949 0.95847 1.00000
  Y1 Y 0.04898 0.09796 0.78626 1.00000
  Y2 Y 0.95102 0.90204 0.21374 1.00000
  Sn1 Sn 0.11602 0.23204 0.42614 1.00000
  Sn2 Sn 0.69282 0.38564 0.79374 1.00000
  Sn3 Sn 0.30718 0.61436 0.20626 1.00000
  Sn4 Sn 0.88398 0.76796 0.57386 1.00000
  Sn5 Sn 0.00000 0.00000 0.00000 1.00000
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