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Al3H4

Alexandria ALEX

Alex-ID: agm093757956 · Space group: Cm (#8)

Basic Information

Formula
Al3H4
Alex-ID
agm093757956
Elements
2
Sites
7
Space group
Cm (#8)
Crystal system
monoclinic
Volume
76.49
ų
Cell a
4.2642
Å
Cell b
4.2642
Å
Cell c
6.4581
Å
α angle
62.14
°
β angle
117.86
°
γ angle
77.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al3H4
Al
3.00 · 42.9%
H
4.00 · 57.1%

Energy & Stability

Energy above hull
0.2142
eV/atom
Formation energy
0.1233
eV/atom
Corrected total energy
-23.3326
eV
Raw total energy
-23.3326
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4641
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_98_spg2

Decomposition

AlH3 Al

Computed at

2025-06-11 17:39:28

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: agm093757956).

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 agm093757956
data_agm093757956
_cell_length_a     4.26424
_cell_length_b     4.26424
_cell_length_c     6.45812
_cell_angle_alpha  62.13981
_cell_angle_beta   117.86019
_cell_angle_gamma  77.66543
_cell_volume       76.49352
_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 0.12223 0.34467 0.50829 1.00000
  Al2 Al 0.65533 0.87777 0.50829 1.00000
  Al3 Al 0.72952 0.27048 0.07233 1.00000
  H1 H 0.93193 0.42989 0.89290 1.00000
  H2 H 0.25587 0.74413 0.35817 1.00000
  H3 H 0.57011 0.06807 0.89290 1.00000
  H4 H 0.22245 0.77755 0.77255 1.00000
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