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Al2ZnGaH8

Alexandria ALEX

Alex-ID: agm007603838 · Space group: P-1 (#2)

Basic Information

Formula
Al2ZnGaH8
Alex-ID
agm007603838
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
113.10
ų
Cell a
4.1750
Å
Cell b
4.7342
Å
Cell c
7.2587
Å
α angle
125.30
°
β angle
101.88
°
γ angle
90.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2ZnGaH8
Al
2.00 · 16.7%
Zn
1.00 · 8.3%
Ga
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2259
eV/atom
Formation energy
0.1359
eV/atom
Corrected total energy
-36.0855
eV
Raw total energy
-36.0855
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.5814
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_386_spg2

Decomposition

ZnH2 AlH3 Ga

Computed at

2024-02-08 10:36:22

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: agm007603838).

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 agm007603838
data_agm007603838
_cell_length_a     4.17496
_cell_length_b     4.73417
_cell_length_c     7.25874
_cell_angle_alpha  125.29970
_cell_angle_beta   101.87577
_cell_angle_gamma  90.52880
_cell_volume       113.09990
_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 0.24574 0.18149 0.49581 1.00000
  Al2 Al 0.75426 0.81851 0.50419 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.50000 0.50000 0.00000 1.00000
  H1 H 0.64791 0.26490 0.67228 1.00000
  H2 H 0.30433 0.17700 0.26482 1.00000
  H3 H 0.35209 0.73510 0.32772 1.00000
  H4 H 0.19380 0.58037 0.72596 1.00000
  H5 H 0.80620 0.41963 0.27404 1.00000
  H6 H 0.15896 0.03684 0.67119 1.00000
  H7 H 0.84104 0.96316 0.32881 1.00000
  H8 H 0.69567 0.82300 0.73518 1.00000
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