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Al2Cu6HAu

Alexandria ALEX

Alex-ID: agm007640467 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Al2Cu6HAu
Alex-ID
agm007640467
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
128.82
ų
Cell a
4.4911
Å
Cell b
5.0700
Å
Cell c
6.1531
Å
α angle
100.24
°
β angle
100.52
°
γ angle
105.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2Cu6HAu
Al
2.00 · 20.0%
Cu
6.00 · 60.0%
H
1.00 · 10.0%
Au
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1303
eV/atom
Formation energy
-0.0137
eV/atom
Corrected total energy
-39.1051
eV
Raw total energy
-39.1051
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1963
eV
DOS at Fermi level
2.0848
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_231_spg2

Decomposition

CuH4 AlCu2Au AlCu3 Cu

Computed at

2024-05-29 08:49:32.293681

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: agm007640467).

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 agm007640467
data_agm007640467
_cell_length_a     4.49113
_cell_length_b     5.07003
_cell_length_c     6.15312
_cell_angle_alpha  100.24405
_cell_angle_beta   100.51554
_cell_angle_gamma  105.58632
_cell_volume       128.82484
_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 0.42899 0.79470 0.27977 1.00000
  Al2 Al 0.58889 0.21516 0.68471 1.00000
  Cu1 Cu 0.37728 0.27620 0.26763 1.00000
  Cu2 Cu 0.20519 0.41498 0.88848 1.00000
  Cu3 Cu 0.19135 0.91096 0.86777 1.00000
  Cu4 Cu 0.78312 0.09946 0.06282 1.00000
  Cu5 Cu 0.80025 0.60592 0.06704 1.00000
  Cu6 Cu 0.59319 0.71981 0.68087 1.00000
  H1 H 0.04720 0.96456 0.22650 1.00000
  Au1 Au 0.98453 0.49825 0.47439 1.00000
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