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CeGa4Cu2Pd

Alexandria ALEX

Alex-ID: agm004797754 · Space group: R-3m (#166)

Basic Information

Formula
CeGa4Cu2Pd
Alex-ID
agm004797754
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
137.67
ų
Cell a
4.2260
Å
Cell b
4.2260
Å
Cell c
9.2292
Å
α angle
76.76
°
β angle
76.76
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeGa4Cu2Pd
Ce
1.00 · 12.5%
Ga
4.00 · 50.0%
Cu
2.00 · 25.0%
Pd
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1029
eV/atom
Formation energy
-0.3568
eV/atom
Corrected total energy
-34.4180
eV
Raw total energy
-34.4180
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2493
Total magnetisation
0.4895
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

CeGa3Cu Ce(Ga2Pd)2 Ce(GaCu)6 Cu

Computed at

2022-07-13 14:29:28.731696

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: agm004797754).

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 agm004797754
data_agm004797754
_cell_length_a     4.22603
_cell_length_b     4.22603
_cell_length_c     9.22923
_cell_angle_alpha  76.76483
_cell_angle_beta   76.76483
_cell_angle_gamma  60.00000
_cell_volume       137.66663
_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 0.00000 1.00000
  Ga1 Ga 0.40058 0.40058 0.79825 1.00000
  Ga2 Ga 0.87361 0.87361 0.37918 1.00000
  Ga3 Ga 0.12639 0.12639 0.62082 1.00000
  Ga4 Ga 0.59942 0.59942 0.20175 1.00000
  Cu1 Cu 0.75874 0.75874 0.72377 1.00000
  Cu2 Cu 0.24126 0.24126 0.27623 1.00000
  Pd1 Pd 0.50000 0.50000 0.50000 1.00000
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