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Ce5Ge5Ru2

Alexandria ALEX

Alex-ID: agm003373249 · Space group: C2/m (#12)

Basic Information

Formula
Ce5Ge5Ru2
Alex-ID
agm003373249
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
262.41
ų
Cell a
4.4505
Å
Cell b
8.0430
Å
Cell c
10.1366
Å
α angle
129.26
°
β angle
90.00
°
γ angle
106.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5Ge5Ru2
Ce
5.00 · 41.7%
Ge
5.00 · 41.7%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0625
eV/atom
Formation energy
-0.6579
eV/atom
Corrected total energy
-79.2029
eV
Raw total energy
-79.2029
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
13.0186
Total magnetisation
0.9788
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

CeGeRu CeGe

Computed at

2022-02-08 21:48:16.838671

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: agm003373249).

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 agm003373249
data_agm003373249
_cell_length_a     4.45048
_cell_length_b     8.04298
_cell_length_c     10.13664
_cell_angle_alpha  129.25669
_cell_angle_beta   90.00000
_cell_angle_gamma  106.06147
_cell_volume       262.40920
_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 0.00000 0.50000 1.00000
  Ce2 Ce 0.62944 0.25888 0.92867 1.00000
  Ce3 Ce 0.67777 0.35554 0.32972 1.00000
  Ce4 Ce 0.32223 0.64446 0.67028 1.00000
  Ce5 Ce 0.37056 0.74112 0.07133 1.00000
  Ge1 Ge 0.04654 0.09308 0.33929 1.00000
  Ge2 Ge 0.75286 0.50572 0.77443 1.00000
  Ge3 Ge 0.24714 0.49428 0.22557 1.00000
  Ge4 Ge 0.95346 0.90692 0.66071 1.00000
  Ge5 Ge 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.15925 0.31849 0.75773 1.00000
  Ru2 Ru 0.84075 0.68151 0.24227 1.00000
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