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Al3CuH6

Alexandria ALEX

Alex-ID: agm007459677 · Space group: C2/c (#15)

Basic Information

Formula
Al3CuH6
Alex-ID
agm007459677
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
228.23
ų
Cell a
8.7351
Å
Cell b
8.7351
Å
Cell c
4.4396
Å
α angle
58.81
°
β angle
58.81
°
γ angle
90.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al3CuH6
Al
6.00 · 30.0%
Cu
2.00 · 10.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1692
eV/atom
Formation energy
0.0374
eV/atom
Corrected total energy
-68.9212
eV
Raw total energy
-68.9212
eV

Electronic Structure

Indirect band gap
0.6197
eV
Direct band gap
0.7990
eV
DOS at Fermi level
-0.0219
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_2439_spg15

Decomposition

AlCu AlH3

Computed at

2024-08-07 21:37:26.241605

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: agm007459677).

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 agm007459677
data_agm007459677
_cell_length_a     8.73510
_cell_length_b     8.73510
_cell_length_c     4.43962
_cell_angle_alpha  58.80539
_cell_angle_beta   58.80539
_cell_angle_gamma  90.98895
_cell_volume       228.22527
_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 0.69790 0.30210 0.25000 1.00000
  Al2 Al 0.30210 0.69790 0.75000 1.00000
  Al3 Al 0.08139 0.27115 0.58635 1.00000
  Al4 Al 0.72885 0.91861 0.91365 1.00000
  Al5 Al 0.91861 0.72885 0.41365 1.00000
  Al6 Al 0.27115 0.08139 0.08635 1.00000
  Cu1 Cu 0.22355 0.77645 0.25000 1.00000
  Cu2 Cu 0.77645 0.22355 0.75000 1.00000
  H1 H 0.53279 0.71086 0.38925 1.00000
  H2 H 0.28914 0.46721 0.11075 1.00000
  H3 H 0.46721 0.28914 0.61075 1.00000
  H4 H 0.71086 0.53279 0.88925 1.00000
  H5 H 0.20771 0.13475 0.44436 1.00000
  H6 H 0.86525 0.79229 0.05564 1.00000
  H7 H 0.79229 0.86525 0.55564 1.00000
  H8 H 0.13475 0.20771 0.94436 1.00000
  H9 H 0.57417 0.17665 0.17690 1.00000
  H10 H 0.82335 0.42583 0.32310 1.00000
  H11 H 0.42583 0.82335 0.82310 1.00000
  H12 H 0.17665 0.57417 0.67690 1.00000
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