Navigation

HEAS Data Platform · Materials Science Database

Al3Cu2H9

Alexandria ALEX

Alex-ID: agm006192578 · Space group: P-1 (#2)

Basic Information

Formula
Al3Cu2H9
Alex-ID
agm006192578
Elements
3
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
123.83
ų
Cell a
6.6255
Å
Cell b
4.2442
Å
Cell c
4.8361
Å
α angle
90.15
°
β angle
88.04
°
γ angle
114.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al3Cu2H9
Cu
2.00 · 14.3%
Al
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.2682
eV/atom
Formation energy
0.1560
eV/atom
Corrected total energy
-46.5296
eV
Raw total energy
-46.5296
eV

Electronic Structure

Indirect band gap
0.1241
eV
Direct band gap
0.3505
eV
DOS at Fermi level
0.5622
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_308_spg164

Decomposition

AlH9 Al4Cu9 AlH3

Computed at

2024-02-01 15:57:58

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: agm006192578).

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 agm006192578
data_agm006192578
_cell_length_a     6.62547
_cell_length_b     4.24424
_cell_length_c     4.83607
_cell_angle_alpha  90.15374
_cell_angle_beta   88.04135
_cell_angle_gamma  114.33571
_cell_volume       123.82526
_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
  Cu1 Cu 0.29374 0.64869 0.83834 1.00000
  Cu2 Cu 0.70626 0.35131 0.16166 1.00000
  Al1 Al 0.35336 0.51511 0.33679 1.00000
  Al2 Al 0.00000 0.00000 0.00000 1.00000
  Al3 Al 0.64664 0.48489 0.66321 1.00000
  H1 H 0.78156 0.81336 0.21905 1.00000
  H2 H 0.79598 0.30621 0.47866 1.00000
  H3 H 0.50000 0.00000 0.00000 1.00000
  H4 H 0.20402 0.69379 0.52134 1.00000
  H5 H 0.84550 0.88924 0.70101 1.00000
  H6 H 0.15450 0.11076 0.29899 1.00000
  H7 H 0.21844 0.18664 0.78095 1.00000
  H8 H 0.00000 0.50000 0.00000 1.00000
  H9 H 0.50000 0.50000 0.00000 1.00000
Get direct link