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Cr5GeRu6

Alexandria ALEX

Alex-ID: agm006136251 · Space group: P2/m (#10)

Basic Information

Formula
Cr5GeRu6
Alex-ID
agm006136251
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
157.67
ų
Cell a
4.3330
Å
Cell b
5.6792
Å
Cell c
6.6061
Å
α angle
90.00
°
β angle
104.10
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr5GeRu6
Cr
5.00 · 41.7%
Ge
1.00 · 8.3%
Ru
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0624
eV/atom
Formation energy
-0.0103
eV/atom
Corrected total energy
-108.5132
eV
Raw total energy
-108.5132
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
8.1947
Total magnetisation
0.8303
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

CrGeRu2 Cr Ru

Computed at

2023-08-25 04:25:36.139621

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: agm006136251).

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 agm006136251
data_agm006136251
_cell_length_a     4.33304
_cell_length_b     5.67917
_cell_length_c     6.60613
_cell_angle_alpha  89.99999
_cell_angle_beta   104.10143
_cell_angle_gamma  90.00004
_cell_volume       157.66530
_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
  Cr1 Cr 0.61984 0.50000 0.36134 1.00000
  Cr2 Cr 0.38349 0.00000 0.63830 1.00000
  Cr3 Cr 0.00000 0.50000 0.00000 1.00000
  Cr4 Cr 0.61651 1.00000 0.36170 1.00000
  Cr5 Cr 0.38016 0.50000 0.63866 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.88456 0.74920 0.67783 1.00000
  Ru2 Ru 0.88456 0.25080 0.67783 1.00000
  Ru3 Ru 0.50000 0.25250 1.00000 1.00000
  Ru4 Ru 0.50000 0.74750 0.00000 1.00000
  Ru5 Ru 0.11544 0.74920 0.32217 1.00000
  Ru6 Ru 0.11544 0.25080 0.32217 1.00000
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