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Ce6GeRu5

Alexandria ALEX

Alex-ID: agm003674978 · Space group: C2/m (#12)

Basic Information

Formula
Ce6GeRu5
Alex-ID
agm003674978
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
267.41
ų
Cell a
7.1827
Å
Cell b
7.0318
Å
Cell c
6.5148
Å
α angle
57.34
°
β angle
81.90
°
γ angle
74.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6GeRu5
Ce
6.00 · 50.0%
Ge
1.00 · 8.3%
Ru
5.00 · 41.7%

Energy & Stability

Energy above hull
0.2177
eV/atom
Formation energy
-0.2656
eV/atom
Corrected total energy
-89.7870
eV
Raw total energy
-89.7870
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
11.3824
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_49_spg12

Decomposition

Ce5Ge2Ru Ce3(GeRu)2 CeRu

Computed at

2022-04-09 22:04:39.703464

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: agm003674978).

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 agm003674978
data_agm003674978
_cell_length_a     7.18268
_cell_length_b     7.03180
_cell_length_c     6.51483
_cell_angle_alpha  57.33840
_cell_angle_beta   81.90224
_cell_angle_gamma  74.86981
_cell_volume       267.41180
_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 0.72485 0.09469 0.34373 1.00000
  Ce2 Ce 0.27515 0.56157 0.34373 1.00000
  Ce3 Ce 0.22472 0.28157 1.00000 1.00000
  Ce4 Ce 0.77528 0.71843 0.00000 1.00000
  Ce5 Ce 0.72485 0.43843 0.65627 1.00000
  Ce6 Ce 0.27515 0.90531 0.65627 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.50000 0.13170 0.73660 1.00000
  Ru2 Ru 0.00000 0.29902 0.40197 1.00000
  Ru3 Ru 0.50000 0.50000 0.00000 1.00000
  Ru4 Ru 1.00000 0.70098 0.59803 1.00000
  Ru5 Ru 0.50000 0.86830 0.26340 1.00000
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