Navigation

HEAS Data Platform · Materials Science Database

CeNi5As2Pd

Alexandria ALEX

Alex-ID: agm005171244 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
CeNi5As2Pd
Alex-ID
agm005171244
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
152.02
ų
Cell a
3.8792
Å
Cell b
3.8792
Å
Cell c
10.1026
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNi5As2Pd
Ce
1.00 · 11.1%
Ni
5.00 · 55.6%
As
2.00 · 22.2%
Pd
1.00 · 11.1%

Energy & Stability

Energy above hull
0.3887
eV/atom
Formation energy
-0.1179
eV/atom
Corrected total energy
-50.4058
eV
Raw total energy
-50.4058
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.5678
Total magnetisation
0.9511
μB

Additional Information

Prototype ID

ABC2D5_209_spg123

Decomposition

Ce(AsPd2)2 CePd3 Ce6Ni20As13 Ni

Computed at

2023-01-16 15:18:35.703969

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: agm005171244).

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 agm005171244
data_agm005171244
_cell_length_a     3.87919
_cell_length_b     3.87919
_cell_length_c     10.10255
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       152.02439
_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
  Ce1 Ce 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.00000 0.50000 0.15908 1.00000
  Ni2 Ni 0.50000 0.00000 0.15908 1.00000
  Ni3 Ni 0.00000 0.50000 0.84092 1.00000
  Ni4 Ni 0.50000 0.00000 0.84092 1.00000
  Ni5 Ni 0.50000 0.50000 0.50000 1.00000
  As1 As 0.50000 0.50000 0.27898 1.00000
  As2 As 0.50000 0.50000 0.72102 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
Get direct link