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CeHgPd

Alexandria ALEX

Alex-ID: agm017689366 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
CeHgPd
Alex-ID
agm017689366
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
141.72
ų
Cell a
9.0522
Å
Cell b
9.0522
Å
Cell c
4.2195
Å
α angle
90.00
°
β angle
90.00
°
γ angle
155.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeHgPd
Ce
2.00 · 33.3%
Hg
2.00 · 33.3%
Pd
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0136
eV/atom
Formation energy
-0.5715
eV/atom
Corrected total energy
-26.4041
eV
Raw total energy
-26.4041
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
12.2954
Total magnetisation
1.6178
μB

Additional Information

Prototype ID

ABC_599_spg139

Decomposition

CeHgPd

Computed at

2025-04-13 23:47:33

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: agm017689366).

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 agm017689366
data_agm017689366
_cell_length_a     9.05216
_cell_length_b     9.05216
_cell_length_c     4.21947
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  155.80266
_cell_volume       141.71607
_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 0.89993 0.10007 0.25000 1.00000
  Ce2 Ce 0.10007 0.89993 0.75000 1.00000
  Hg1 Hg 0.28966 0.71034 0.75000 1.00000
  Hg2 Hg 0.71034 0.28966 0.25000 1.00000
  Pd1 Pd 0.55155 0.44845 0.25000 1.00000
  Pd2 Pd 0.44845 0.55155 0.75000 1.00000
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