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AlCrH6

Alexandria ALEX

Alex-ID: agm076280048 · Space group: Cm (#8)

Basic Information

Formula
AlCrH6
Alex-ID
agm076280048
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
69.87
ų
Cell a
4.7832
Å
Cell b
4.7832
Å
Cell c
4.2514
Å
α angle
61.93
°
β angle
118.07
°
γ angle
121.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlCrH6
Al
1.00 · 12.5%
Cr
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1570
eV/atom
Formation energy
0.0645
eV/atom
Corrected total energy
-32.2915
eV
Raw total energy
-32.2915
eV

Electronic Structure

Indirect band gap
1.1623
eV
Direct band gap
1.5219
eV
DOS at Fermi level
-0.0007
Total magnetisation
2.9991
μB

Additional Information

Prototype ID

ABC6_59_spg160

Decomposition

AlH9 CrH AlH3

Computed at

2025-06-25 17:04:03

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: agm076280048).

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 agm076280048
data_agm076280048
_cell_length_a     4.78324
_cell_length_b     4.78324
_cell_length_c     4.25145
_cell_angle_alpha  61.92524
_cell_angle_beta   118.07476
_cell_angle_gamma  121.43797
_cell_volume       69.87458
_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 0.25386 0.74614 0.82209 1.00000
  Cr1 Cr 0.99466 0.00534 0.98631 1.00000
  H1 H 0.78341 0.21659 0.59757 1.00000
  H2 H 0.22548 0.77452 0.40346 1.00000
  H3 H 0.65109 0.80585 0.14686 1.00000
  H4 H 0.32658 0.15259 0.82366 1.00000
  H5 H 0.19415 0.34891 0.14686 1.00000
  H6 H 0.84741 0.67342 0.82366 1.00000
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