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Nd5Cd2Sn5

Alexandria ALEX

Alex-ID: agm003373670 · Space group: C2/m (#12)

Basic Information

Formula
Nd5Cd2Sn5
Alex-ID
agm003373670
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
356.94
ų
Cell a
4.6021
Å
Cell b
7.5837
Å
Cell c
12.8287
Å
α angle
121.46
°
β angle
90.00
°
γ angle
107.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5Cd2Sn5
Nd
5.00 · 41.7%
Cd
2.00 · 16.7%
Sn
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1785
eV/atom
Formation energy
-0.4975
eV/atom
Corrected total energy
-51.6936
eV
Raw total energy
-51.6936
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5383
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_48_spg12

Decomposition

NdCdSn NdSn

Computed at

2022-02-08 15:54:25.511847

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: agm003373670).

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 agm003373670
data_agm003373670
_cell_length_a     4.60206
_cell_length_b     7.58368
_cell_length_c     12.82865
_cell_angle_alpha  121.45893
_cell_angle_beta   90.00000
_cell_angle_gamma  107.66304
_cell_volume       356.93974
_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 0.64835 0.29669 0.98854 1.00000
  Nd3 Nd 0.65275 0.30549 0.29130 1.00000
  Nd4 Nd 0.34725 0.69451 0.70870 1.00000
  Nd5 Nd 0.35165 0.70331 0.01146 1.00000
  Cd1 Cd 0.08809 0.17618 0.77213 1.00000
  Cd2 Cd 0.91191 0.82382 0.22787 1.00000
  Sn1 Sn 0.12578 0.25155 0.44888 1.00000
  Sn2 Sn 0.72984 0.45968 0.78999 1.00000
  Sn3 Sn 0.27016 0.54032 0.21001 1.00000
  Sn4 Sn 0.87422 0.74845 0.55112 1.00000
  Sn5 Sn 0.00000 0.00000 0.00000 1.00000
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