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AlCr(H4Ru)2

Alexandria ALEX

Alex-ID: agm007605980 · Space group: C2/m (#12)

Basic Information

Formula
AlCr(H4Ru)2
Alex-ID
agm007605980
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
89.93
ų
Cell a
4.1640
Å
Cell b
5.0397
Å
Cell c
5.1580
Å
α angle
77.15
°
β angle
66.21
°
γ angle
65.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlCr(H4Ru)2
Al
1.00 · 8.3%
Cr
1.00 · 8.3%
H
8.00 · 66.7%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0760
eV/atom
Formation energy
-0.0678
eV/atom
Corrected total energy
-58.6526
eV
Raw total energy
-58.6526
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0401
eV
DOS at Fermi level
2.9731
Total magnetisation
3.4590
μB

Additional Information

Prototype ID

ABC2D8_37_spg148

Decomposition

H2 AlH3Ru CrH2Ru

Computed at

2025-05-27 06:31:55

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: agm007605980).

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 agm007605980
data_agm007605980
_cell_length_a     4.16404
_cell_length_b     5.03970
_cell_length_c     5.15803
_cell_angle_alpha  77.15429
_cell_angle_beta   66.21191
_cell_angle_gamma  65.48988
_cell_volume       89.92567
_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 0.00001 1.00000 1.00000 1.00000
  Cr1 Cr 0.00002 0.49999 0.49999 1.00000
  H1 H 0.34544 0.64624 0.18736 1.00000
  H2 H 0.82301 0.64653 0.18610 1.00000
  H3 H 0.65455 0.35377 0.81264 1.00000
  H4 H 0.04706 0.79281 0.64766 1.00000
  H5 H 0.95293 0.20719 0.35234 1.00000
  H6 H 0.51236 0.79275 0.64944 1.00000
  H7 H 0.48766 0.20725 0.35056 1.00000
  H8 H 0.17697 0.35347 0.81391 1.00000
  Ru1 Ru 0.39318 0.90834 0.30666 1.00000
  Ru2 Ru 0.60682 0.09167 0.69334 1.00000
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