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HfAl2SiH

Alexandria ALEX

Alex-ID: agm007483874 · Space group: Cmc2_1 (#36)

Basic Information

Formula
HfAl2SiH
Alex-ID
agm007483874
Elements
4
Sites
10
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
141.06
ų
Cell a
5.0632
Å
Cell b
5.0632
Å
Cell c
8.1531
Å
α angle
90.00
°
β angle
90.00
°
γ angle
137.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfAl2SiH
Hf
2.00 · 20.0%
Al
4.00 · 40.0%
Si
2.00 · 20.0%
H
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1577
eV/atom
Formation energy
-0.2040
eV/atom
Corrected total energy
-54.2550
eV
Raw total energy
-54.2550
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0676
eV
DOS at Fermi level
2.5783
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1673_spg63

Decomposition

HfAl3 HfSi2 AlH3 Al

Computed at

2024-03-06 00:38:47.137500

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: agm007483874).

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 agm007483874
data_agm007483874
_cell_length_a     5.06320
_cell_length_b     5.06320
_cell_length_c     8.15310
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  137.55369
_cell_volume       141.06242
_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 0.06134 0.93866 0.28789 1.00000
  Hf2 Hf 0.93866 0.06134 0.78789 1.00000
  Al1 Al 0.35736 0.64264 0.08732 1.00000
  Al2 Al 0.63960 0.36040 0.00837 1.00000
  Al3 Al 0.36040 0.63960 0.50837 1.00000
  Al4 Al 0.64264 0.35736 0.58732 1.00000
  Si1 Si 0.77263 0.22737 0.29788 1.00000
  Si2 Si 0.22737 0.77263 0.79788 1.00000
  H1 H 0.52166 0.47834 0.81854 1.00000
  H2 H 0.47834 0.52166 0.31854 1.00000
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