Navigation

HEAS Data Platform · Materials Science Database

AlCuH3

Alexandria ALEX

Alex-ID: agm007408499 · Space group: P2_1/c (#14)

Basic Information

Formula
AlCuH3
Alex-ID
agm007408499
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
193.11
ų
Cell a
4.5970
Å
Cell b
6.1010
Å
Cell c
6.8950
Å
α angle
86.97
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlCuH3
Al
4.00 · 20.0%
Cu
4.00 · 20.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2210
eV/atom
Formation energy
0.1118
eV/atom
Corrected total energy
-68.2637
eV
Raw total energy
-68.2637
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0082
eV
DOS at Fermi level
1.0933
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1678_spg14

Decomposition

AlH9 Al4Cu9 AlH3

Computed at

2024-08-14 00:14:00.563080

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: agm007408499).

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 agm007408499
data_agm007408499
_cell_length_a     4.59697
_cell_length_b     6.10102
_cell_length_c     6.89503
_cell_angle_alpha  86.97150
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       193.10960
_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 0.70831 0.23696 0.17089 1.00000
  Al2 Al 0.29169 0.76304 0.82911 1.00000
  Al3 Al 0.20831 0.26304 0.82911 1.00000
  Al4 Al 0.79169 0.73696 0.17089 1.00000
  Cu1 Cu 0.11618 0.80871 0.47522 1.00000
  Cu2 Cu 0.88382 0.19129 0.52478 1.00000
  Cu3 Cu 0.61618 0.69129 0.52478 1.00000
  Cu4 Cu 0.38382 0.30871 0.47522 1.00000
  H1 H 0.14519 0.13750 0.37081 1.00000
  H2 H 0.85481 0.86250 0.62919 1.00000
  H3 H 0.64519 0.36250 0.62919 1.00000
  H4 H 0.35481 0.63750 0.37081 1.00000
  H5 H 0.58729 0.97429 0.15009 1.00000
  H6 H 0.41271 0.02571 0.84991 1.00000
  H7 H 0.08729 0.52571 0.84991 1.00000
  H8 H 0.91271 0.47429 0.15009 1.00000
  H9 H 0.06349 0.83192 0.02123 1.00000
  H10 H 0.93651 0.16808 0.97877 1.00000
  H11 H 0.56349 0.66808 0.97877 1.00000
  H12 H 0.43651 0.33192 0.02123 1.00000
Get direct link