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Nd3AlSn3

Alexandria ALEX

Alex-ID: agm005936768 · Space group: C2/m (#12)

Basic Information

Formula
Nd3AlSn3
Alex-ID
agm005936768
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
391.32
ų
Cell a
4.5750
Å
Cell b
6.2975
Å
Cell c
14.8003
Å
α angle
82.66
°
β angle
81.11
°
γ angle
68.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3AlSn3
Nd
6.00 · 42.9%
Al
2.00 · 14.3%
Sn
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0206
eV/atom
Formation energy
-0.6824
eV/atom
Corrected total energy
-69.6955
eV
Raw total energy
-69.6955
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0349
eV
DOS at Fermi level
10.2494
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_609_spg12

Decomposition

Nd3Sn4 NdAl3 NdSn

Computed at

2023-08-04 16:35:43.962748

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: agm005936768).

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 agm005936768
data_agm005936768
_cell_length_a     4.57501
_cell_length_b     6.29746
_cell_length_c     14.80030
_cell_angle_alpha  82.65517
_cell_angle_beta   81.10884
_cell_angle_gamma  68.70053
_cell_volume       391.31756
_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 0.51623 0.34741 0.62013 1.00000
  Nd2 Nd 0.48377 0.65259 0.37987 1.00000
  Nd3 Nd 0.26614 0.23706 0.23066 1.00000
  Nd4 Nd 0.73386 0.76294 0.76934 1.00000
  Nd5 Nd 0.39602 0.28625 0.92172 1.00000
  Nd6 Nd 0.60398 0.71375 0.07828 1.00000
  Al1 Al 0.77015 0.08446 0.37524 1.00000
  Al2 Al 0.22985 0.91554 0.62476 1.00000
  Sn1 Sn 0.85476 0.74871 0.54177 1.00000
  Sn2 Sn 0.14524 0.25129 0.45823 1.00000
  Sn3 Sn 0.12125 0.83367 0.92383 1.00000
  Sn4 Sn 0.87875 0.16633 0.07617 1.00000
  Sn5 Sn 0.99036 0.79056 0.22872 1.00000
  Sn6 Sn 0.00964 0.20944 0.77128 1.00000
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