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HfAlSiH2

Alexandria ALEX

Alex-ID: agm007484646 · Space group: Cmcm (#63)

Basic Information

Formula
HfAlSiH2
Alex-ID
agm007484646
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
111.76
ų
Cell a
5.8939
Å
Cell b
5.8939
Å
Cell c
5.4561
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfAlSiH2
Hf
2.00 · 20.0%
Al
2.00 · 20.0%
Si
2.00 · 20.0%
H
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2270
eV/atom
Formation energy
-0.1656
eV/atom
Corrected total energy
-52.8594
eV
Raw total energy
-52.8594
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0088
eV
DOS at Fermi level
3.3804
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_24_spg63

Decomposition

HfAl3 HfSi2 AlH3 HfSi

Computed at

2024-03-15 04:44:34.326453

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: agm007484646).

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 agm007484646
data_agm007484646
_cell_length_a     5.89386
_cell_length_b     5.89386
_cell_length_c     5.45614
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.86799
_cell_volume       111.75772
_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 0.80482 0.19518 0.75000 1.00000
  Hf2 Hf 0.19518 0.80482 0.25000 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  Al2 Al 0.50000 0.50000 0.00000 1.00000
  Si1 Si 0.09193 0.90807 0.75000 1.00000
  Si2 Si 0.90807 0.09193 0.25000 1.00000
  H1 H 0.30083 0.69917 0.56698 1.00000
  H2 H 0.69917 0.30083 0.43302 1.00000
  H3 H 0.30083 0.69917 0.93302 1.00000
  H4 H 0.69917 0.30083 0.06698 1.00000
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