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CeCoGe2Pd

Alexandria ALEX

Alex-ID: agm045166673 · Space group: I-4m2 (#119)

Basic Information

Formula
CeCoGe2Pd
Alex-ID
agm045166673
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
89.24
ų
Cell a
5.9158
Å
Cell b
5.9158
Å
Cell c
5.9158
Å
α angle
138.71
°
β angle
138.71
°
γ angle
59.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeCoGe2Pd
Ce
1.00 · 20.0%
Co
1.00 · 20.0%
Ge
2.00 · 40.0%
Pd
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0560
eV/atom
Formation energy
-0.6345
eV/atom
Corrected total energy
-30.6579
eV
Raw total energy
-30.6579
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
4.9259
Total magnetisation
1.8982
μB

Additional Information

Prototype ID

ABCD2_37_spg107

Decomposition

Ce3Co2(Ge3Pd2)2 Ce(CoGe)2

Computed at

2025-04-16 13:56:06

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: agm045166673).

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 agm045166673
data_agm045166673
_cell_length_a     5.91580
_cell_length_b     5.91580
_cell_length_c     5.91580
_cell_angle_alpha  138.70788
_cell_angle_beta   138.70788
_cell_angle_gamma  59.82055
_cell_volume       89.24258
_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 0.00000 1.00000
  Co1 Co 0.25000 0.75000 0.50000 1.00000
  Ge1 Ge 0.12310 0.12310 0.00000 1.00000
  Ge2 Ge 0.87690 0.87690 0.00000 1.00000
  Pd1 Pd 0.75000 0.25000 0.50000 1.00000
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