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Hf4SiGe

Alexandria ALEX

Alex-ID: agm003733288 · Space group: I4_1/amd (#141)

Basic Information

Formula
Hf4SiGe
Alex-ID
agm003733288
Elements
3
Sites
12
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
253.94
ų
Cell a
6.3545
Å
Cell b
6.3552
Å
Cell c
7.7282
Å
α angle
114.29
°
β angle
114.29
°
γ angle
89.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf4SiGe
Hf
8.00 · 66.7%
Si
2.00 · 16.7%
Ge
2.00 · 16.7%

Energy & Stability

Energy above hull
0.4658
eV/atom
Formation energy
-0.2386
eV/atom
Corrected total energy
-102.5712
eV
Raw total energy
-102.5712
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
13.0658
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC4_7_spg141

Decomposition

Hf2Si Hf2Ge

Computed at

2022-04-24 17:31:58.300598

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: agm003733288).

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 agm003733288
data_agm003733288
_cell_length_a     6.35448
_cell_length_b     6.35523
_cell_length_c     7.72816
_cell_angle_alpha  114.29164
_cell_angle_beta   114.28879
_cell_angle_gamma  89.91850
_cell_volume       253.94038
_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 0.99983 0.25398 0.00013 1.00000
  Hf2 Hf 0.50033 0.74618 0.00014 1.00000
  Hf3 Hf 0.25378 0.49969 0.49986 1.00000
  Hf4 Hf 0.74622 0.50031 0.50014 1.00000
  Hf5 Hf 0.25395 0.99986 0.50014 1.00000
  Hf6 Hf 0.49967 0.25382 0.99986 1.00000
  Hf7 Hf 0.74605 0.00014 0.49986 1.00000
  Hf8 Hf 0.00017 0.74602 0.99987 1.00000
  Si1 Si 0.37500 0.62502 0.25002 1.00000
  Si2 Si 0.62500 0.37498 0.74998 1.00000
  Ge1 Ge 0.12500 0.87502 0.75002 1.00000
  Ge2 Ge 0.87500 0.12498 0.24998 1.00000
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