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Nd2Sm2Pd3

Alexandria ALEX

Alex-ID: agm011735201 · Space group: I4/mmm (#139)

Basic Information

Formula
Nd2Sm2Pd3
Alex-ID
agm011735201
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
175.76
ų
Cell a
13.4188
Å
Cell b
13.4188
Å
Cell c
3.6540
Å
α angle
82.14
°
β angle
82.14
°
γ angle
15.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Sm2Pd3
Nd
2.00 · 28.6%
Sm
2.00 · 28.6%
Pd
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0854
eV/atom
Formation energy
-0.6302
eV/atom
Corrected total energy
-38.9820
eV
Raw total energy
-38.9820
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
5.3745
Total magnetisation
1.0394
μB

Additional Information

Prototype ID

A2B2C3_504_spg139

Decomposition

NdSm3Pd4 SmPd Nd7Pd3

Computed at

2024-06-24 11:24:53.183361

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: agm011735201).

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 agm011735201
data_agm011735201
_cell_length_a     13.41877
_cell_length_b     13.41877
_cell_length_c     3.65396
_cell_angle_alpha  82.14034
_cell_angle_beta   82.14034
_cell_angle_gamma  15.64728
_cell_volume       175.75876
_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 0.69842 0.69842 0.80155 1.00000
  Nd2 Nd 0.30158 0.30158 0.19845 1.00000
  Sm1 Sm 0.56631 0.56631 0.93436 1.00000
  Sm2 Sm 0.43369 0.43369 0.06564 1.00000
  Pd1 Pd 0.86892 0.86892 0.63102 1.00000
  Pd2 Pd 0.00000 0.00000 0.50000 1.00000
  Pd3 Pd 0.13108 0.13108 0.36898 1.00000
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