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AlGaCuH6

Alexandria ALEX

Alex-ID: agm007664768 · Space group: P1 (#1)

Basic Information

Formula
AlGaCuH6
Alex-ID
agm007664768
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
99.38
ų
Cell a
4.9178
Å
Cell b
5.3371
Å
Cell c
4.6249
Å
α angle
69.00
°
β angle
61.28
°
γ angle
80.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlGaCuH6
Al
1.00 · 11.1%
Ga
1.00 · 11.1%
Cu
1.00 · 11.1%
H
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1657
eV/atom
Formation energy
0.0867
eV/atom
Corrected total energy
-29.5925
eV
Raw total energy
-29.5925
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.1337
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_742_spg1

Decomposition

Al4Cu9 AlH9 AlH3 Ga2Cu

Computed at

2024-02-09 11:03:31

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: agm007664768).

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 agm007664768
data_agm007664768
_cell_length_a     4.91781
_cell_length_b     5.33706
_cell_length_c     4.62486
_cell_angle_alpha  68.99743
_cell_angle_beta   61.28314
_cell_angle_gamma  80.18305
_cell_volume       99.38437
_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 0.77494 0.44804 0.34773 1.00000
  Ga1 Ga 0.00206 0.00762 0.73299 1.00000
  Cu1 Cu 0.12355 0.46919 0.66023 1.00000
  H1 H 0.72622 0.09457 0.58234 1.00000
  H2 H 0.78513 0.54823 0.65647 1.00000
  H3 H 0.12238 0.37477 0.03550 1.00000
  H4 H 0.23564 0.80364 0.52039 1.00000
  H5 H 0.79090 0.81675 0.13803 1.00000
  H6 H 0.43903 0.43710 0.32650 1.00000
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