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Hf3Fe7Si2

Alexandria ALEX

Alex-ID: agm024786249 · Space group: R-3m (#166)

Basic Information

Formula
Hf3Fe7Si2
Alex-ID
agm024786249
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
162.32
ų
Cell a
8.1560
Å
Cell b
8.1560
Å
Cell c
8.1560
Å
α angle
35.36
°
β angle
35.36
°
γ angle
35.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3Fe7Si2
Hf
3.00 · 25.0%
Fe
7.00 · 58.3%
Si
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0412
eV/atom
Formation energy
-0.4579
eV/atom
Corrected total energy
-105.4402
eV
Raw total energy
-105.4402
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.1499
Total magnetisation
9.2965
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

Hf2Fe3Si Hf6Fe16Si7 HfFe2

Computed at

2025-05-17 12:28:36

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: agm024786249).

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 agm024786249
data_agm024786249
_cell_length_a     8.15596
_cell_length_b     8.15596
_cell_length_c     8.15596
_cell_angle_alpha  35.35783
_cell_angle_beta   35.35783
_cell_angle_gamma  35.35783
_cell_volume       162.31715
_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 0.00000 0.00000 1.00000
  Hf2 Hf 0.14140 0.14140 0.14140 1.00000
  Hf3 Hf 0.85860 0.85860 0.85860 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  Fe2 Fe 0.08033 0.58280 0.58280 1.00000
  Fe3 Fe 0.58280 0.58280 0.08033 1.00000
  Fe4 Fe 0.58280 0.08033 0.58280 1.00000
  Fe5 Fe 0.91967 0.41720 0.41720 1.00000
  Fe6 Fe 0.41720 0.91967 0.41720 1.00000
  Fe7 Fe 0.41720 0.41720 0.91967 1.00000
  Si1 Si 0.33349 0.33349 0.33349 1.00000
  Si2 Si 0.66651 0.66651 0.66651 1.00000
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