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CeHfPd6

Alexandria ALEX

Alex-ID: agm069103483 · Space group: P4/mmm (#123)

Basic Information

Formula
CeHfPd6
Alex-ID
agm069103483
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
136.45
ų
Cell a
5.7890
Å
Cell b
5.7890
Å
Cell c
4.0716
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeHfPd6
Ce
1.00 · 12.5%
Hf
1.00 · 12.5%
Pd
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0172
eV/atom
Formation energy
-0.8304
eV/atom
Corrected total energy
-53.6878
eV
Raw total energy
-53.6878
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1409
Total magnetisation
0.4411
μB

Additional Information

Prototype ID

ABC6_39_spg65

Decomposition

CePd3 HfPd3

Computed at

2025-07-01 08:07:04

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: agm069103483).

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 agm069103483
data_agm069103483
_cell_length_a     5.78898
_cell_length_b     5.78898
_cell_length_c     4.07161
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       136.44900
_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 0.50000 0.50000 0.50000 1.00000
  Hf1 Hf 0.00000 0.00000 0.50000 1.00000
  Pd1 Pd 0.00000 0.50000 0.50000 1.00000
  Pd2 Pd 0.50000 0.00000 0.50000 1.00000
  Pd3 Pd 0.75699 0.75699 0.00000 1.00000
  Pd4 Pd 0.24301 0.24301 0.00000 1.00000
  Pd5 Pd 0.24301 0.75699 0.00000 1.00000
  Pd6 Pd 0.75699 0.24301 0.00000 1.00000
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