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NdSn3

Alexandria ALEX

Alex-ID: agm002243291 · Space group: Cmcm (#63)

Basic Information

Formula
NdSn3
Alex-ID
agm002243291
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
226.61
ų
Cell a
4.4467
Å
Cell b
4.4992
Å
Cell c
11.5501
Å
α angle
101.28
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdSn3
Nd
2.00 · 25.0%
Sn
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0005
eV/atom
Formation energy
-0.5020
eV/atom
Corrected total energy
-37.5780
eV
Raw total energy
-37.5780
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0094
eV
DOS at Fermi level
3.4608
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_52_spg63

Decomposition

Nd2Sn5 Sn

Computed at

2018-07-05 18:23:55

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: agm002243291).

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 agm002243291
data_agm002243291
_cell_length_a     4.44672
_cell_length_b     4.49919
_cell_length_c     11.55010
_cell_angle_alpha  101.28205
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       226.61360
_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 0.25000 0.57827 0.15635 1.00000
  Nd2 Nd 0.75000 0.42173 0.84365 1.00000
  Sn1 Sn 0.25000 0.18601 0.37052 1.00000
  Sn2 Sn 0.75000 0.81399 0.62948 1.00000
  Sn3 Sn 0.75000 0.04400 0.08820 1.00000
  Sn4 Sn 0.25000 0.95600 0.91180 1.00000
  Sn5 Sn 0.75000 0.68687 0.37255 1.00000
  Sn6 Sn 0.25000 0.31313 0.62745 1.00000
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