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LaNdPd3

Alexandria ALEX

Alex-ID: agm003729317 · Space group: Cmcm (#63)

Basic Information

Formula
LaNdPd3
Alex-ID
agm003729317
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
238.00
ų
Cell a
4.3984
Å
Cell b
3.9349
Å
Cell c
13.8913
Å
α angle
98.14
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNdPd3
La
2.00 · 20.0%
Nd
2.00 · 20.0%
Pd
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0553
eV/atom
Formation energy
-0.7791
eV/atom
Corrected total energy
-58.3472
eV
Raw total energy
-58.3472
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0350
eV
DOS at Fermi level
7.6874
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4829_spg63

Decomposition

La3Pd5 NdPd Nd3Pd5

Computed at

2022-05-01 05:58:41.084834

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: agm003729317).

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 agm003729317
data_agm003729317
_cell_length_a     4.39836
_cell_length_b     3.93493
_cell_length_c     13.89128
_cell_angle_alpha  98.14236
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       237.99596
_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
  La1 La 0.25000 0.07166 0.14332 1.00000
  La2 La 0.75000 0.92834 0.85668 1.00000
  Nd1 Nd 0.25000 0.79586 0.59171 1.00000
  Nd2 Nd 0.75000 0.20414 0.40829 1.00000
  Pd1 Pd 0.25000 0.37687 0.75375 1.00000
  Pd2 Pd 0.75000 0.62313 0.24625 1.00000
  Pd3 Pd 0.25000 0.47291 0.94583 1.00000
  Pd4 Pd 0.75000 0.52709 0.05417 1.00000
  Pd5 Pd 0.75000 0.31530 0.63060 1.00000
  Pd6 Pd 0.25000 0.68470 0.36940 1.00000
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