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Ce2PdAu

Alexandria ALEX

Alex-ID: agm003636475 · Space group: Imma (#74)

Basic Information

Formula
Ce2PdAu
Alex-ID
agm003636475
Elements
3
Sites
8
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
184.96
ų
Cell a
7.2443
Å
Cell b
6.2230
Å
Cell c
6.2230
Å
α angle
73.23
°
β angle
54.40
°
γ angle
54.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2PdAu
Ce
4.00 · 50.0%
Pd
2.00 · 25.0%
Au
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0616
eV/atom
Formation energy
-0.6261
eV/atom
Corrected total energy
-45.6844
eV
Raw total energy
-45.6844
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
18.6170
Total magnetisation
2.6948
μB

Additional Information

Prototype ID

ABC2_283_spg74

Decomposition

CePd CeAu

Computed at

2022-04-14 20:37:21.192140

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: agm003636475).

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 agm003636475
data_agm003636475
_cell_length_a     7.24426
_cell_length_b     6.22301
_cell_length_c     6.22301
_cell_angle_alpha  73.22578
_cell_angle_beta   54.40484
_cell_angle_gamma  54.40484
_cell_volume       184.96200
_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 0.20919 0.29081 0.79081 1.00000
  Ce2 Ce 0.29081 0.70919 0.20919 1.00000
  Ce3 Ce 0.79081 0.70919 0.20919 1.00000
  Ce4 Ce 0.70919 0.29081 0.79081 1.00000
  Pd1 Pd 0.75000 0.20234 0.29766 1.00000
  Pd2 Pd 0.25000 0.79766 0.70234 1.00000
  Au1 Au 0.25000 0.20485 0.29515 1.00000
  Au2 Au 0.75000 0.79515 0.70485 1.00000
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