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Al2AsH7

Alexandria ALEX

Alex-ID: agm006201952 · Space group: P1 (#1)

Basic Information

Formula
Al2AsH7
Alex-ID
agm006201952
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
122.74
ų
Cell a
7.6061
Å
Cell b
6.4234
Å
Cell c
9.7632
Å
α angle
53.93
°
β angle
19.12
°
γ angle
60.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2AsH7
H
7.00 · 70.0%
As
1.00 · 10.0%
Al
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1919
eV/atom
Formation energy
0.0347
eV/atom
Corrected total energy
-34.4715
eV
Raw total energy
-34.4715
eV

Electronic Structure

Indirect band gap
0.9609
eV
Direct band gap
1.8021
eV
DOS at Fermi level
-0.0127
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_900_spg2

Decomposition

AlH9 AlAs AlH3

Computed at

2023-10-15 21:55:21

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: agm006201952).

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 agm006201952
data_agm006201952
_cell_length_a     7.60612
_cell_length_b     6.42342
_cell_length_c     9.76319
_cell_angle_alpha  53.92897
_cell_angle_beta   19.12060
_cell_angle_gamma  60.39677
_cell_volume       122.74396
_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
  H1 H 0.47345 0.50078 0.38989 1.00000
  H2 H 0.94347 0.78064 0.42060 1.00000
  H3 H 0.73375 0.19006 0.26449 1.00000
  H4 H 0.30036 0.77980 0.68452 1.00000
  H5 H 0.31235 0.48232 0.14172 1.00000
  H6 H 0.32829 0.61357 0.45834 1.00000
  H7 H 0.83191 0.19363 0.77295 1.00000
  As1 As 0.79702 0.98869 0.18598 1.00000
  Al1 Al 0.52110 0.82067 0.85593 1.00000
  Al2 Al 0.25831 0.14985 0.32558 1.00000
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