Navigation

HEAS Data Platform · Materials Science Database

Ce5Ge5Pd2

Alexandria ALEX

Alex-ID: agm005659946 · Space group: C2/m (#12)

Basic Information

Formula
Ce5Ge5Pd2
Alex-ID
agm005659946
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
273.14
ų
Cell a
4.2340
Å
Cell b
7.8725
Å
Cell c
8.7785
Å
α angle
89.08
°
β angle
76.05
°
γ angle
74.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5Ge5Pd2
Ce
5.00 · 41.7%
Ge
5.00 · 41.7%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0469
eV/atom
Formation energy
-0.7710
eV/atom
Corrected total energy
-72.3938
eV
Raw total energy
-72.3938
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
17.0367
Total magnetisation
1.9908
μB

Additional Information

Prototype ID

A2B5C5_19_spg12

Decomposition

CeGePd CeGe

Computed at

2023-06-19 01:34:06.800901

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: agm005659946).

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 agm005659946
data_agm005659946
_cell_length_a     4.23401
_cell_length_b     7.87250
_cell_length_c     8.77849
_cell_angle_alpha  89.08395
_cell_angle_beta   76.04510
_cell_angle_gamma  74.40049
_cell_volume       273.13676
_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 0.50000 1.00000
  Ce2 Ce 0.40925 0.28690 0.89459 1.00000
  Ce3 Ce 0.33173 0.04352 0.29303 1.00000
  Ce4 Ce 0.66827 0.95648 0.70697 1.00000
  Ce5 Ce 0.59075 0.71310 0.10541 1.00000
  Ge1 Ge 0.92087 0.77160 0.38666 1.00000
  Ge2 Ge 0.23384 0.69695 0.83536 1.00000
  Ge3 Ge 0.76616 0.30305 0.16464 1.00000
  Ge4 Ge 0.07913 0.22840 0.61334 1.00000
  Ge5 Ge 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.85342 0.53620 0.75696 1.00000
  Pd2 Pd 0.14658 0.46380 0.24304 1.00000
Get direct link