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CeFeGe2Pd

Alexandria ALEX

Alex-ID: agm040608007 · Space group: I-4m2 (#119)

Basic Information

Formula
CeFeGe2Pd
Alex-ID
agm040608007
Elements
4
Sites
5
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
90.93
ų
Cell a
5.8850
Å
Cell b
5.8850
Å
Cell c
5.8850
Å
α angle
137.80
°
β angle
137.80
°
γ angle
61.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeFeGe2Pd
Ce
1.00 · 20.0%
Fe
1.00 · 20.0%
Ge
2.00 · 40.0%
Pd
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0445
eV/atom
Formation energy
-0.5820
eV/atom
Corrected total energy
-31.7342
eV
Raw total energy
-31.7342
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0086
eV
DOS at Fermi level
8.8545
Total magnetisation
1.5088
μB

Additional Information

Prototype ID

ABCD2_145_spg1

Decomposition

Ce(GePd)2 Ce2Fe2Ge5Pd Ce(Fe2Ge)2 CeGePd

Computed at

2025-04-15 00:37:48

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: agm040608007).

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 agm040608007
data_agm040608007
_cell_length_a     5.88504
_cell_length_b     5.88504
_cell_length_c     5.88504
_cell_angle_alpha  137.80296
_cell_angle_beta   137.80296
_cell_angle_gamma  61.20490
_cell_volume       90.93031
_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 0.75000 0.25000 0.50000 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Ge1 Ge 0.37449 0.87449 0.50000 1.00000
  Ge2 Ge 0.12551 0.62551 0.50000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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