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Cr7Ru

Alexandria ALEX

Alex-ID: agm069636201 · Space group: C2/c (#15)

Basic Information

Formula
Cr7Ru
Alex-ID
agm069636201
Elements
2
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
203.27
ų
Cell a
5.6963
Å
Cell b
5.6963
Å
Cell c
9.4589
Å
α angle
83.52
°
β angle
83.52
°
γ angle
136.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr7Ru
Cr
14.00 · 87.5%
Ru
2.00 · 12.5%

Energy & Stability

Energy above hull
0.4438
eV/atom
Formation energy
0.4438
eV/atom
Corrected total energy
-146.1783
eV
Raw total energy
-146.1783
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0146
eV
DOS at Fermi level
19.9544
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7_178_spg15

Decomposition

Ru Cr

Computed at

2024-08-13 21:57:48.842495

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: agm069636201).

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 agm069636201
data_agm069636201
_cell_length_a     5.69634
_cell_length_b     5.69634
_cell_length_c     9.45894
_cell_angle_alpha  83.51920
_cell_angle_beta   83.51920
_cell_angle_gamma  136.00813
_cell_volume       203.26754
_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 0.66160 0.02070 0.17796 1.00000
  Cr2 Cr 0.33840 0.97930 0.82204 1.00000
  Cr3 Cr 0.16495 0.79672 0.11660 1.00000
  Cr4 Cr 0.44197 0.67493 0.46587 1.00000
  Cr5 Cr 0.83505 0.20328 0.88340 1.00000
  Cr6 Cr 0.55803 0.32507 0.53413 1.00000
  Cr7 Cr 0.32507 0.55803 0.03413 1.00000
  Cr8 Cr 0.97930 0.33840 0.32204 1.00000
  Cr9 Cr 0.67493 0.44197 0.96587 1.00000
  Cr10 Cr 0.02070 0.66160 0.67796 1.00000
  Cr11 Cr 0.20328 0.83505 0.38340 1.00000
  Cr12 Cr 0.79672 0.16495 0.61660 1.00000
  Cr13 Cr 0.00000 0.00000 0.00000 1.00000
  Cr14 Cr 0.00000 0.00000 0.50000 1.00000
  Ru1 Ru 0.54704 0.45296 0.25000 1.00000
  Ru2 Ru 0.45296 0.54704 0.75000 1.00000
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