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Nd(AsPd)2

Alexandria ALEX

Alex-ID: agm002198340 · Space group: I4/mmm (#139)

Basic Information

Formula
Nd(AsPd)2
Alex-ID
agm002198340
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
97.44
ų
Cell a
4.3185
Å
Cell b
4.3185
Å
Cell c
6.0727
Å
α angle
111.19
°
β angle
111.19
°
γ angle
89.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd(AsPd)2
As
2.00 · 40.0%
Nd
1.00 · 20.0%
Pd
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0329
eV/atom
Formation energy
-0.8470
eV/atom
Corrected total energy
-28.6923
eV
Raw total energy
-28.6923
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8479
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

Nd7As12Pd17 As2Pd NdAs

Computed at

2018-06-25 13:25:31

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: agm002198340).

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 agm002198340
data_agm002198340
_cell_length_a     4.31851
_cell_length_b     4.31851
_cell_length_c     6.07274
_cell_angle_alpha  111.19376
_cell_angle_beta   111.19376
_cell_angle_gamma  89.64302
_cell_volume       97.43742
_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
  As1 As 0.38079 0.38079 0.75931 1.00000
  As2 As 0.61918 0.61918 0.24069 1.00000
  Nd1 Nd 0.99998 0.99998 1.00000 1.00000
  Pd1 Pd 0.24923 0.75073 0.50000 1.00000
  Pd2 Pd 0.75073 0.24923 0.50000 1.00000
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