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Nd3Y3Pd4

Alexandria ALEX

Alex-ID: agm005685190 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Nd3Y3Pd4
Alex-ID
agm005685190
Elements
3
Sites
10
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
253.89
ų
Cell a
4.0246
Å
Cell b
7.9432
Å
Cell c
7.9432
Å
α angle
88.93
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Y3Pd4
Nd
3.00 · 30.0%
Y
3.00 · 30.0%
Pd
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0361
eV/atom
Formation energy
-0.6728
eV/atom
Corrected total energy
-61.2056
eV
Raw total energy
-61.2056
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
8.9833
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C4_6_spg38

Decomposition

Nd7Pd3 YPd Nd

Computed at

2023-06-29 09:14:19.025610

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: agm005685190).

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 agm005685190
data_agm005685190
_cell_length_a     4.02463
_cell_length_b     7.94323
_cell_length_c     7.94323
_cell_angle_alpha  88.92583
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       253.88933
_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 0.50000 0.83379 0.16621 1.00000
  Nd2 Nd 0.50000 0.33132 0.33404 1.00000
  Nd3 Nd 0.50000 0.66596 0.66868 1.00000
  Y1 Y 0.00000 0.49726 0.99960 1.00000
  Y2 Y 0.00000 0.00040 0.50274 1.00000
  Y3 Y 0.50000 0.16843 0.83157 1.00000
  Pd1 Pd 0.00000 0.62869 0.37131 1.00000
  Pd2 Pd 0.00000 0.36504 0.63496 1.00000
  Pd3 Pd 0.00000 0.87686 0.86775 1.00000
  Pd4 Pd 0.00000 0.13225 0.12314 1.00000
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