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CeGe6Ru5

Alexandria ALEX

Alex-ID: agm003674977 · Space group: C2/m (#12)

Basic Information

Formula
CeGe6Ru5
Alex-ID
agm003674977
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
197.27
ų
Cell a
6.8888
Å
Cell b
5.4157
Å
Cell c
6.4167
Å
α angle
65.04
°
β angle
79.87
°
γ angle
65.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeGe6Ru5
Ce
1.00 · 8.3%
Ge
6.00 · 50.0%
Ru
5.00 · 41.7%

Energy & Stability

Energy above hull
0.2308
eV/atom
Formation energy
-0.2367
eV/atom
Corrected total energy
-82.8575
eV
Raw total energy
-82.8575
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0084
eV
DOS at Fermi level
7.9567
Total magnetisation
0.3385
μB

Additional Information

Prototype ID

AB5C6_72_spg12

Decomposition

Ce(GeRu)2 Ge3Ru2 Ru

Computed at

2022-04-09 21:40:50.710087

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: agm003674977).

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 agm003674977
data_agm003674977
_cell_length_a     6.88882
_cell_length_b     5.41569
_cell_length_c     6.41674
_cell_angle_alpha  65.03927
_cell_angle_beta   79.86680
_cell_angle_gamma  65.35999
_cell_volume       197.27190
_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 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.69775 0.09543 0.38651 1.00000
  Ge2 Ge 0.30225 0.51807 0.38651 1.00000
  Ge3 Ge 0.21491 0.35301 0.00000 1.00000
  Ge4 Ge 0.78509 0.64699 1.00000 1.00000
  Ge5 Ge 0.69775 0.48193 0.61349 1.00000
  Ge6 Ge 0.30225 0.90457 0.61349 1.00000
  Ru1 Ru 0.50000 0.11934 0.76133 1.00000
  Ru2 Ru 0.00000 0.31346 0.37308 1.00000
  Ru3 Ru 0.50000 0.50000 0.00000 1.00000
  Ru4 Ru 1.00000 0.68654 0.62692 1.00000
  Ru5 Ru 0.50000 0.88066 0.23867 1.00000
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