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Al2Cr5Ru2

Alexandria ALEX

Alex-ID: agm009359969 · Space group: C2/m (#12)

Basic Information

Formula
Al2Cr5Ru2
Alex-ID
agm009359969
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
113.70
ų
Cell a
4.8425
Å
Cell b
4.8425
Å
Cell c
7.7195
Å
α angle
59.37
°
β angle
59.37
°
γ angle
49.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2Cr5Ru2
Al
2.00 · 22.2%
Cr
5.00 · 55.6%
Ru
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1595
eV/atom
Formation energy
-0.1310
eV/atom
Corrected total energy
-75.3387
eV
Raw total energy
-75.3387
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0231
eV
DOS at Fermi level
6.7016
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

A2B2C5_306_spg12

Decomposition

Al3Ru2 Al7CrRu8 Cr

Computed at

2024-06-24 11:54:17.184296

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: agm009359969).

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 agm009359969
data_agm009359969
_cell_length_a     4.84250
_cell_length_b     4.84250
_cell_length_c     7.71946
_cell_angle_alpha  59.37365
_cell_angle_beta   59.37365
_cell_angle_gamma  49.33000
_cell_volume       113.69700
_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
  Al1 Al 0.66596 0.66596 0.32355 1.00000
  Al2 Al 0.33404 0.33404 0.67645 1.00000
  Cr1 Cr 0.56102 0.56102 0.79049 1.00000
  Cr2 Cr 0.43898 0.43898 0.20951 1.00000
  Cr3 Cr 0.77153 0.77153 0.90977 1.00000
  Cr4 Cr 0.22847 0.22847 0.09023 1.00000
  Cr5 Cr 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.10812 0.10812 0.56643 1.00000
  Ru2 Ru 0.89188 0.89188 0.43357 1.00000
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