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Hf3Si

Alexandria ALEX

Alex-ID: agm003296483 · Space group: I-4 (#82)

Basic Information

Formula
Hf3Si
Alex-ID
agm003296483
Elements
2
Sites
16
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
319.32
ų
Cell a
5.3848
Å
Cell b
8.1578
Å
Cell c
8.1578
Å
α angle
83.75
°
β angle
70.73
°
γ angle
70.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3Si
Hf
12.00 · 75.0%
Si
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0490
eV/atom
Formation energy
-0.5110
eV/atom
Corrected total energy
-149.3100
eV
Raw total energy
-149.3100
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
15.8555
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3_242_spg82

Decomposition

Hf2Si Hf

Computed at

2022-01-17 10:17:19.751476

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: agm003296483).

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 agm003296483
data_agm003296483
_cell_length_a     5.38476
_cell_length_b     8.15780
_cell_length_c     8.15780
_cell_angle_alpha  83.74665
_cell_angle_beta   70.72893
_cell_angle_gamma  70.72893
_cell_volume       319.32037
_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 0.37869 0.97331 0.80848 1.00000
  Hf2 Hf 0.16048 0.02669 0.19152 1.00000
  Hf3 Hf 0.81283 0.80848 0.02669 1.00000
  Hf4 Hf 0.64800 0.19152 0.97331 1.00000
  Hf5 Hf 0.54849 0.33323 0.61033 1.00000
  Hf6 Hf 0.49206 0.66677 0.38967 1.00000
  Hf7 Hf 0.84117 0.61033 0.66677 1.00000
  Hf8 Hf 0.11827 0.38967 0.33323 1.00000
  Hf9 Hf 0.96849 0.96531 0.60125 1.00000
  Hf10 Hf 0.53505 0.03469 0.39875 1.00000
  Hf11 Hf 0.43026 0.60125 0.03469 1.00000
  Hf12 Hf 0.06620 0.39875 0.96531 1.00000
  Si1 Si 0.06813 0.25416 0.66653 1.00000
  Si2 Si 0.98882 0.74584 0.33347 1.00000
  Si3 Si 0.26534 0.66653 0.74584 1.00000
  Si4 Si 0.67771 0.33347 0.25416 1.00000
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