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NdAsPd3

Alexandria ALEX

Alex-ID: agm005808698 · Space group: Pm-3m (#221)

Alexandria Database API

Basic Information

Formula
NdAsPd3
Alex-ID
agm005808698
Elements
3
Sites
10
Space group
Pm-3m (#221)
Crystal system
cubic
Volume
213.49
ų
Cell a
6.7068
Å
Cell b
6.7066
Å
Cell c
6.7072
Å
α angle
90.08
°
β angle
119.95
°
γ angle
119.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdAsPd3
Nd
2.00 · 20.0%
As
2.00 · 20.0%
Pd
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2796
eV/atom
Formation energy
-0.5423
eV/atom
Corrected total energy
-55.4236
eV
Raw total energy
-55.4236
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0319
eV
DOS at Fermi level
2.4993
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_686_spg140

Decomposition

Nd3As4Pd7 Nd(AsPd2)2 Nd8AsPd24

Computed at

2023-07-02 20:20:46.996804

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: agm005808698).

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 agm005808698
data_agm005808698
_cell_length_a     6.70680
_cell_length_b     6.70660
_cell_length_c     6.70718
_cell_angle_alpha  90.08440
_cell_angle_beta   119.95333
_cell_angle_gamma  119.94832
_cell_volume       213.48528
_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 0.00000 0.75000 0.75000 1.00000
  Nd2 Nd 0.00000 0.25000 0.25000 1.00000
  As1 As 0.50000 0.50000 0.00000 1.00000
  As2 As 0.50000 0.00000 0.50000 1.00000
  Pd1 Pd 0.99999 0.75000 0.25000 1.00000
  Pd2 Pd 0.50000 0.75000 0.25000 1.00000
  Pd3 Pd 0.50000 0.75000 0.75000 1.00000
  Pd4 Pd 0.50000 0.25000 0.75000 1.00000
  Pd5 Pd 0.50000 0.25000 0.25000 1.00000
  Pd6 Pd 0.00001 0.25000 0.75000 1.00000
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