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Ce4Ge6PdRu

Alexandria ALEX

Alex-ID: agm021995460 · Space group: P-6m2 (#187)

Basic Information

Formula
Ce4Ge6PdRu
Alex-ID
agm021995460
Elements
4
Sites
12
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
258.38
ų
Cell a
8.5632
Å
Cell b
8.5632
Å
Cell c
4.0688
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4Ge6PdRu
Ce
4.00 · 33.3%
Ge
6.00 · 50.0%
Pd
1.00 · 8.3%
Ru
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0051
eV/atom
Formation energy
-0.7341
eV/atom
Corrected total energy
-74.7181
eV
Raw total energy
-74.7181
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
19.6155
Total magnetisation
2.3095
μB

Additional Information

Prototype ID

ABC4D6_24_spg187

Decomposition

Ce3Ge5 Ce2Ge5Ru3 Ce4Ge6Ru7 CeGePd

Computed at

2024-12-25 02:17:23

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: agm021995460).

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 agm021995460
data_agm021995460
_cell_length_a     8.56320
_cell_length_b     8.56320
_cell_length_c     4.06876
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       258.38331
_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 0.33333 0.66667 0.00000 1.00000
  Ce2 Ce 0.35085 0.17543 0.00000 1.00000
  Ce3 Ce 0.82457 0.17543 0.00000 1.00000
  Ce4 Ce 0.82457 0.64915 0.00000 1.00000
  Ge1 Ge 0.99972 0.49986 0.50000 1.00000
  Ge2 Ge 0.50014 0.49986 0.50000 1.00000
  Ge3 Ge 0.50014 0.00028 0.50000 1.00000
  Ge4 Ge 0.66836 0.83418 0.50000 1.00000
  Ge5 Ge 0.16582 0.33164 0.50000 1.00000
  Ge6 Ge 0.16582 0.83418 0.50000 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Ru1 Ru 0.66667 0.33333 0.50000 1.00000
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