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Al2CuH8S

Alexandria ALEX

Alex-ID: agm007202107 · Space group: P1 (#1)

Basic Information

Formula
Al2CuH8S
Alex-ID
agm007202107
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
140.34
ų
Cell a
4.7712
Å
Cell b
5.5590
Å
Cell c
5.5874
Å
α angle
74.50
°
β angle
80.16
°
γ angle
83.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2CuH8S
Al
2.00 · 16.7%
Cu
1.00 · 8.3%
H
8.00 · 66.7%
S
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1947
eV/atom
Formation energy
-0.0766
eV/atom
Corrected total energy
-42.6151
eV
Raw total energy
-41.9516
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.6776
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1892_spg1

Decomposition

AlH9 Al4Cu9 Al2S3

Computed at

2024-01-28 09:33:22.678459

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: agm007202107).

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 agm007202107
data_agm007202107
_cell_length_a     4.77125
_cell_length_b     5.55900
_cell_length_c     5.58738
_cell_angle_alpha  74.50198
_cell_angle_beta   80.16436
_cell_angle_gamma  83.44891
_cell_volume       140.34257
_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 0.60015 0.60432 0.18273 1.00000
  Al2 Al 0.20096 0.39693 0.91621 1.00000
  Cu1 Cu 0.17933 0.85257 0.00742 1.00000
  H1 H 0.51945 0.82100 0.90020 1.00000
  H2 H 0.14642 0.13998 0.83268 1.00000
  H3 H 0.39473 0.34871 0.15191 1.00000
  H4 H 0.13432 0.70648 0.78944 1.00000
  H5 H 0.86422 0.39184 0.10069 1.00000
  H6 H 0.70958 0.19875 0.59870 1.00000
  H7 H 0.25960 0.75388 0.29074 1.00000
  H8 H 0.83995 0.84566 0.12006 1.00000
  S1 S 0.65128 0.43987 0.60923 1.00000
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