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Ce2Ga4AgPd3

Alexandria ALEX

Alex-ID: agm004529863 · Space group: P-4m2 (#115)

Basic Information

Formula
Ce2Ga4AgPd3
Alex-ID
agm004529863
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
196.24
ų
Cell a
4.2876
Å
Cell b
4.2876
Å
Cell c
10.6747
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Ga4AgPd3
Ce
2.00 · 20.0%
Ga
4.00 · 40.0%
Ag
1.00 · 10.0%
Pd
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0338
eV/atom
Formation energy
-0.6458
eV/atom
Corrected total energy
-48.8725
eV
Raw total energy
-48.8725
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.4031
Total magnetisation
1.5139
μB

Additional Information

Prototype ID

AB2C3D4_7_spg115

Decomposition

CeGaPd2 Ce2Ga5Pd3 CeGaPd Ag

Computed at

2022-06-21 05:40:00.196075

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: agm004529863).

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 agm004529863
data_agm004529863
_cell_length_a     4.28760
_cell_length_b     4.28760
_cell_length_c     10.67475
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       196.23946
_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 0.00000 0.23879 1.00000
  Ce2 Ce 0.00000 0.50000 0.76121 1.00000
  Ga1 Ga 0.50000 0.50000 0.00000 1.00000
  Ga2 Ga 0.00000 0.00000 0.00000 1.00000
  Ga3 Ga 0.50000 0.00000 0.63639 1.00000
  Ga4 Ga 0.00000 0.50000 0.36361 1.00000
  Ag1 Ag 0.50000 0.50000 0.50000 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Pd2 Pd 0.50000 0.00000 0.86842 1.00000
  Pd3 Pd 0.00000 0.50000 0.13158 1.00000
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