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HfAl3H

Alexandria ALEX

Alex-ID: agm007404242 · Space group: Pm (#6)

Basic Information

Formula
HfAl3H
Alex-ID
agm007404242
Elements
3
Sites
10
Space group
Pm (#6)
Crystal system
monoclinic
Volume
144.75
ų
Cell a
6.0669
Å
Cell b
4.0975
Å
Cell c
5.8280
Å
α angle
87.59
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfAl3H
Hf
2.00 · 20.0%
Al
6.00 · 60.0%
H
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1864
eV/atom
Formation energy
-0.1589
eV/atom
Corrected total energy
-50.4486
eV
Raw total energy
-50.4486
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0542
eV
DOS at Fermi level
3.7400
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5151_spg7

Decomposition

Hf4H15 HfAl3 AlH3

Computed at

2024-03-16 07:01:15.252318

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: agm007404242).

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 agm007404242
data_agm007404242
_cell_length_a     6.06688
_cell_length_b     4.09750
_cell_length_c     5.82797
_cell_angle_alpha  87.58572
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       144.74905
_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
  Hf1 Hf 0.00000 0.77449 0.09405 1.00000
  Hf2 Hf 0.50000 0.77584 0.60346 1.00000
  Al1 Al 0.00000 0.81715 0.59418 1.00000
  Al2 Al 0.27050 0.26627 0.32424 1.00000
  Al3 Al 0.50000 0.77615 0.09841 1.00000
  Al4 Al 0.72950 0.26627 0.32424 1.00000
  Al5 Al 0.77557 0.28554 0.84189 1.00000
  Al6 Al 0.22443 0.28554 0.84189 1.00000
  H1 H 0.00000 0.49539 0.36908 1.00000
  H2 H 0.50000 0.27894 0.71657 1.00000
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