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Cr2Ru

Alexandria ALEX

Alex-ID: agm015579040 · Space group: C2/c (#15)

Basic Information

Formula
Cr2Ru
Alex-ID
agm015579040
Elements
2
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
152.27
ų
Cell a
6.5588
Å
Cell b
6.5588
Å
Cell c
4.8209
Å
α angle
77.36
°
β angle
77.36
°
γ angle
123.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2Ru
Cr
8.00 · 66.7%
Ru
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1874
eV/atom
Formation energy
0.1874
eV/atom
Corrected total energy
-111.8418
eV
Raw total energy
-111.8418
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0248
eV
DOS at Fermi level
11.2157
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_192_spg15

Decomposition

Ru Cr

Computed at

2024-10-14 11:38:16.243954

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: agm015579040).

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 agm015579040
data_agm015579040
_cell_length_a     6.55878
_cell_length_b     6.55878
_cell_length_c     4.82091
_cell_angle_alpha  77.35639
_cell_angle_beta   77.35639
_cell_angle_gamma  123.93068
_cell_volume       152.27067
_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 0.43366 0.15948 0.88207 1.00000
  Cr2 Cr 0.09765 0.68967 0.05144 1.00000
  Cr3 Cr 0.84052 0.56634 0.61793 1.00000
  Cr4 Cr 0.31033 0.90235 0.44856 1.00000
  Cr5 Cr 0.68967 0.09765 0.55144 1.00000
  Cr6 Cr 0.15948 0.43366 0.38207 1.00000
  Cr7 Cr 0.90235 0.31033 0.94856 1.00000
  Cr8 Cr 0.56634 0.84052 0.11793 1.00000
  Ru1 Ru 0.98542 0.01458 0.25000 1.00000
  Ru2 Ru 0.01458 0.98542 0.75000 1.00000
  Ru3 Ru 0.42403 0.57597 0.75000 1.00000
  Ru4 Ru 0.57597 0.42403 0.25000 1.00000
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