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Hf2AlH7

Alexandria ALEX

Alex-ID: agm006208552 · Space group: P1 (#1)

Basic Information

Formula
Hf2AlH7
Alex-ID
agm006208552
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
84.90
ų
Cell a
5.4017
Å
Cell b
5.5187
Å
Cell c
3.3513
Å
α angle
112.85
°
β angle
71.47
°
γ angle
109.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2AlH7
H
7.00 · 70.0%
Hf
2.00 · 20.0%
Al
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1086
eV/atom
Formation energy
-0.2855
eV/atom
Corrected total energy
-49.1852
eV
Raw total energy
-49.1852
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1161
eV
DOS at Fermi level
1.7343
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C7_877_spg1

Decomposition

Hf4H15 HfAl3 AlH3

Computed at

2024-02-07 01:06:19

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: agm006208552).

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 agm006208552
data_agm006208552
_cell_length_a     5.40167
_cell_length_b     5.51868
_cell_length_c     3.35128
_cell_angle_alpha  112.85176
_cell_angle_beta   71.46752
_cell_angle_gamma  109.05360
_cell_volume       84.89791
_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 0.77244 0.56629 0.39401 1.00000
  H2 H 0.31177 0.89518 0.35566 1.00000
  H3 H 0.62196 0.30669 0.79419 1.00000
  H4 H 0.87636 0.09852 0.18363 1.00000
  H5 H 0.55104 0.88119 0.71377 1.00000
  H6 H 0.23260 0.46175 0.25109 1.00000
  H7 H 0.01053 0.71196 0.86878 1.00000
  Hf1 Hf 0.25994 0.08679 0.00840 1.00000
  Hf2 Hf 0.61721 0.68651 0.05289 1.00000
  Al1 Al 0.97855 0.36251 0.84574 1.00000
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