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CeGeRu2

Alexandria ALEX

Alex-ID: agm005774147 · Space group: P2_1/m (#11)

Basic Information

Formula
CeGeRu2
Alex-ID
agm005774147
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
143.59
ų
Cell a
4.7134
Å
Cell b
4.3672
Å
Cell c
7.6048
Å
α angle
90.00
°
β angle
113.47
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeGeRu2
Ce
2.00 · 25.0%
Ge
2.00 · 25.0%
Ru
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0894
eV/atom
Formation energy
-0.4706
eV/atom
Corrected total energy
-61.9708
eV
Raw total energy
-61.9708
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0260
eV
DOS at Fermi level
3.5842
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_525_spg11

Decomposition

Ce2GeRu3 Ce4Ge6Ru7 Ru

Computed at

2023-07-12 03:32:24.623109

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: agm005774147).

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 agm005774147
data_agm005774147
_cell_length_a     4.71337
_cell_length_b     4.36720
_cell_length_c     7.60480
_cell_angle_alpha  90.00000
_cell_angle_beta   113.46902
_cell_angle_gamma  90.00000
_cell_volume       143.58931
_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 0.94590 0.25000 0.79050 1.00000
  Ce2 Ce 0.05410 0.75000 0.20950 1.00000
  Ge1 Ge 0.37523 0.75000 0.68938 1.00000
  Ge2 Ge 0.62477 0.25000 0.31062 1.00000
  Ru1 Ru 0.24763 0.25000 0.50633 1.00000
  Ru2 Ru 0.75237 0.75000 0.49367 1.00000
  Ru3 Ru 0.56934 0.25000 0.92472 1.00000
  Ru4 Ru 0.43066 0.75000 0.07528 1.00000
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