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Al4CrRu

Alexandria ALEX

Alex-ID: agm069109770 · Space group: C2/m (#12)

Basic Information

Formula
Al4CrRu
Alex-ID
agm069109770
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
84.82
ų
Cell a
4.8367
Å
Cell b
4.8367
Å
Cell c
6.2533
Å
α angle
71.11
°
β angle
108.89
°
γ angle
141.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al4CrRu
Al
4.00 · 66.7%
Cr
1.00 · 16.7%
Ru
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0603
eV/atom
Formation energy
-0.3708
eV/atom
Corrected total energy
-36.1063
eV
Raw total energy
-36.1063
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
2.3178
Total magnetisation
1.9746
μB

Additional Information

Prototype ID

ABC4_2388_spg1

Decomposition

Al3Cr4 Al3Cr Al2Ru

Computed at

2024-12-16 00:43:36

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: agm069109770).

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 agm069109770
data_agm069109770
_cell_length_a     4.83666
_cell_length_b     4.83666
_cell_length_c     6.25329
_cell_angle_alpha  71.10674
_cell_angle_beta   108.89326
_cell_angle_gamma  141.88783
_cell_volume       84.82391
_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 0.65903 0.34097 0.82823 1.00000
  Al2 Al 0.65729 0.34271 0.32880 1.00000
  Al3 Al 0.34097 0.65903 0.17177 1.00000
  Al4 Al 0.34271 0.65729 0.67120 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.00000 0.00000 0.50000 1.00000
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