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Cr9Ru2

Alexandria ALEX

Alex-ID: agm037585543 · Space group: P1 (#1)

Basic Information

Formula
Cr9Ru2
Alex-ID
agm037585543
Elements
2
Sites
11
Space group
P1 (#1)
Crystal system
triclinic
Volume
138.35
ų
Cell a
4.8487
Å
Cell b
5.0234
Å
Cell c
6.5299
Å
α angle
75.52
°
β angle
76.42
°
γ angle
65.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr9Ru2
Cr
9.00 · 81.8%
Ru
2.00 · 18.2%

Energy & Stability

Energy above hull
0.3225
eV/atom
Formation energy
0.3225
eV/atom
Corrected total energy
-101.6151
eV
Raw total energy
-101.6151
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0450
eV
DOS at Fermi level
11.0041
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B9_65_spg71

Decomposition

Ru Cr

Computed at

2024-10-15 10:56:23.791576

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: agm037585543).

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 agm037585543
data_agm037585543
_cell_length_a     4.84870
_cell_length_b     5.02339
_cell_length_c     6.52985
_cell_angle_alpha  75.51681
_cell_angle_beta   76.42424
_cell_angle_gamma  65.29010
_cell_volume       138.35188
_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 0.46436 0.91142 0.70615 1.00000
  Cr2 Cr 0.29522 0.53997 0.03331 1.00000
  Cr3 Cr 0.27711 0.71051 0.34581 1.00000
  Cr4 Cr 0.74214 0.20485 0.31280 1.00000
  Cr5 Cr 0.31192 0.09147 0.05450 1.00000
  Cr6 Cr 0.76362 0.56119 0.01073 1.00000
  Cr7 Cr 0.04382 0.62259 0.67806 1.00000
  Cr8 Cr 0.58420 0.37045 0.65391 1.00000
  Cr9 Cr 0.18340 0.20468 0.44938 1.00000
  Ru1 Ru 0.89096 0.04589 0.90742 1.00000
  Ru2 Ru 0.77070 0.72667 0.33228 1.00000
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