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Ce4Ge9Pd7

Alexandria ALEX

Alex-ID: agm008596996 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
Ce4Ge9Pd7
Alex-ID
agm008596996
Elements
3
Sites
20
Space group
C2 (#5)
Crystal system
monoclinic
Volume
384.79
ų
Cell a
8.5590
Å
Cell b
8.5590
Å
Cell c
6.1499
Å
α angle
68.89
°
β angle
68.89
°
γ angle
92.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4Ge9Pd7
Ce
4.00 · 20.0%
Ge
9.00 · 45.0%
Pd
7.00 · 35.0%

Energy & Stability

Energy above hull
0.0197
eV/atom
Formation energy
-0.7321
eV/atom
Corrected total energy
-116.2830
eV
Raw total energy
-116.2830
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
25.7528
Total magnetisation
2.7565
μB

Additional Information

Prototype ID

A4B7C9_4_spg5

Decomposition

Ce(GePd)2 Ce2Ge5Pd3

Computed at

2024-04-07 03:24:40

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: agm008596996).

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 agm008596996
data_agm008596996
_cell_length_a     8.55901
_cell_length_b     8.55901
_cell_length_c     6.14991
_cell_angle_alpha  68.89491
_cell_angle_beta   68.89491
_cell_angle_gamma  92.16233
_cell_volume       384.78811
_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 0.36992 0.10826 0.51000 1.00000
  Ce2 Ce 0.64289 0.90127 0.97426 1.00000
  Ce3 Ce 0.89174 0.63008 0.49000 1.00000
  Ce4 Ce 0.09873 0.35711 0.02574 1.00000
  Ge1 Ge 0.55090 0.76794 0.59741 1.00000
  Ge2 Ge 0.45945 0.24480 0.89080 1.00000
  Ge3 Ge 0.23206 0.44910 0.40259 1.00000
  Ge4 Ge 0.75520 0.54055 0.10920 1.00000
  Ge5 Ge 0.99878 0.00122 0.50000 1.00000
  Ge6 Ge 0.01235 0.98765 0.00000 1.00000
  Ge7 Ge 0.27548 0.72452 0.50000 1.00000
  Ge8 Ge 0.27109 0.72891 0.00000 1.00000
  Ge9 Ge 0.72421 0.27579 0.00000 1.00000
  Pd1 Pd 0.76517 0.02604 0.33860 1.00000
  Pd2 Pd 0.25358 0.97064 0.14712 1.00000
  Pd3 Pd 0.97396 0.23483 0.66140 1.00000
  Pd4 Pd 0.02936 0.74642 0.85288 1.00000
  Pd5 Pd 0.49471 0.50529 0.00000 1.00000
  Pd6 Pd 0.48472 0.51528 0.50000 1.00000
  Pd7 Pd 0.71563 0.28437 0.50000 1.00000
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