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Nd3SmPd2

Alexandria ALEX

Alex-ID: agm017236157 · Space group: C2/m (#12)

Basic Information

Formula
Nd3SmPd2
Alex-ID
agm017236157
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
349.30
ų
Cell a
8.6756
Å
Cell b
8.6756
Å
Cell c
11.9106
Å
α angle
57.45
°
β angle
122.55
°
γ angle
152.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3SmPd2
Nd
6.00 · 50.0%
Sm
2.00 · 16.7%
Pd
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0610
eV/atom
Formation energy
-0.4916
eV/atom
Corrected total energy
-64.7515
eV
Raw total energy
-64.7515
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0175
eV
DOS at Fermi level
13.6903
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1134_spg12

Decomposition

SmPd Nd7Pd3 Nd

Computed at

2025-04-14 05:25:40

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: agm017236157).

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 agm017236157
data_agm017236157
_cell_length_a     8.67563
_cell_length_b     8.67563
_cell_length_c     11.91056
_cell_angle_alpha  57.44688
_cell_angle_beta   122.55312
_cell_angle_gamma  152.08267
_cell_volume       349.29920
_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 0.15138 0.84862 0.24348 1.00000
  Nd2 Nd 0.84862 0.15138 0.75652 1.00000
  Nd3 Nd 0.42221 0.57779 0.06376 1.00000
  Nd4 Nd 0.57779 0.42221 0.93624 1.00000
  Nd5 Nd 0.57692 0.42308 0.43781 1.00000
  Nd6 Nd 0.42308 0.57692 0.56219 1.00000
  Sm1 Sm 0.84694 0.15306 0.25522 1.00000
  Sm2 Sm 0.15306 0.84694 0.74478 1.00000
  Pd1 Pd 0.22940 0.77060 0.06104 1.00000
  Pd2 Pd 0.77060 0.22940 0.93896 1.00000
  Pd3 Pd 0.77182 0.22818 0.43930 1.00000
  Pd4 Pd 0.22818 0.77182 0.56070 1.00000
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