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Al2H7F

Alexandria ALEX

Alex-ID: agm006196399 · Space group: P-1 (#2)

Basic Information

Formula
Al2H7F
Alex-ID
agm006196399
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
94.93
ų
Cell a
5.2328
Å
Cell b
4.9123
Å
Cell c
7.3871
Å
α angle
41.47
°
β angle
50.06
°
γ angle
55.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2H7F
H
7.00 · 70.0%
Al
2.00 · 20.0%
F
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1401
eV/atom
Formation energy
-0.4641
eV/atom
Corrected total energy
-36.2310
eV
Raw total energy
-36.2310
eV

Electronic Structure

Indirect band gap
1.4219
eV
Direct band gap
1.8591
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_1383_spg2

Decomposition

AlH9 AlH3 AlF3

Computed at

2023-11-13 09:23:43

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: agm006196399).

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 agm006196399
data_agm006196399
_cell_length_a     5.23282
_cell_length_b     4.91233
_cell_length_c     7.38713
_cell_angle_alpha  41.46711
_cell_angle_beta   50.05773
_cell_angle_gamma  55.27234
_cell_volume       94.92654
_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 0.50000 0.50000 0.50000 1.00000
  H2 H 0.30444 0.17896 0.39379 1.00000
  H3 H 0.94439 0.23199 0.24021 1.00000
  H4 H 0.05561 0.76801 0.75979 1.00000
  H5 H 0.61697 0.62582 0.74903 1.00000
  H6 H 0.38303 0.37418 0.25097 1.00000
  H7 H 0.69556 0.82104 0.60621 1.00000
  Al1 Al 0.73320 0.72822 0.11015 1.00000
  Al2 Al 0.26680 0.27178 0.88985 1.00000
  F1 F 0.00000 0.00000 0.00000 1.00000
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