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Ce5Ge2Pd

Alexandria ALEX

Alex-ID: agm005255273 · Space group: I4/mcm (#140)

Basic Information

Formula
Ce5Ge2Pd
Alex-ID
agm005255273
Elements
3
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
396.15
ų
Cell a
8.4989
Å
Cell b
8.4989
Å
Cell c
8.4989
Å
α angle
125.04
°
β angle
125.04
°
γ angle
81.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5Ge2Pd
Ce
10.00 · 62.5%
Ge
4.00 · 25.0%
Pd
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0975
eV/atom
Formation energy
-0.5137
eV/atom
Corrected total energy
-96.4137
eV
Raw total energy
-96.4137
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
46.1955
Total magnetisation
9.9473
μB

Additional Information

Prototype ID

AB2C5_62_spg140

Decomposition

Ce2Ge CePd

Computed at

2023-05-07 03:23:03.411661

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: agm005255273).

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 agm005255273
data_agm005255273
_cell_length_a     8.49890
_cell_length_b     8.49890
_cell_length_c     8.49890
_cell_angle_alpha  125.04326
_cell_angle_beta   125.04326
_cell_angle_gamma  81.46639
_cell_volume       396.14856
_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
  Ce2 Ce 0.50000 0.50000 0.00000 1.00000
  Ce3 Ce 0.97846 0.83248 0.50000 1.00000
  Ce4 Ce 0.02154 0.16752 0.50000 1.00000
  Ce5 Ce 0.33248 0.47846 0.50000 1.00000
  Ce6 Ce 0.83248 0.33248 0.85402 1.00000
  Ce7 Ce 0.52154 0.02154 0.85402 1.00000
  Ce8 Ce 0.66752 0.52154 0.50000 1.00000
  Ce9 Ce 0.16752 0.66752 0.14598 1.00000
  Ce10 Ce 0.47846 0.97846 0.14598 1.00000
  Ge1 Ge 0.37807 0.12193 0.50000 1.00000
  Ge2 Ge 0.62193 0.87807 0.50000 1.00000
  Ge3 Ge 0.12193 0.62193 0.74387 1.00000
  Ge4 Ge 0.87807 0.37807 0.25613 1.00000
  Pd1 Pd 0.25000 0.25000 0.00000 1.00000
  Pd2 Pd 0.75000 0.75000 0.00000 1.00000
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