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HfFeSi

Alexandria ALEX

Alex-ID: agm003601201 · Space group: Ima2 (#46)

Basic Information

Formula
HfFeSi
Alex-ID
agm003601201
Elements
3
Sites
18
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
261.50
ų
Cell a
6.4743
Å
Cell b
7.2715
Å
Cell c
7.3859
Å
α angle
119.49
°
β angle
115.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfFeSi
Hf
6.00 · 33.3%
Fe
6.00 · 33.3%
Si
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0453
eV/atom
Formation energy
-0.7274
eV/atom
Corrected total energy
-156.1289
eV
Raw total energy
-156.1289
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0139
eV
DOS at Fermi level
8.6854
Total magnetisation
0.6997
μB

Additional Information

Prototype ID

ABC_273_spg46

Decomposition

HfFeSi

Computed at

2022-03-31 12:30:22.984318

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: agm003601201).

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 agm003601201
data_agm003601201
_cell_length_a     6.47433
_cell_length_b     7.27147
_cell_length_c     7.38591
_cell_angle_alpha  119.48876
_cell_angle_beta   115.99477
_cell_angle_gamma  90.00000
_cell_volume       261.49984
_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 0.75818 0.03025 0.56051 1.00000
  Hf2 Hf 0.19767 0.96975 0.43949 1.00000
  Hf3 Hf 0.33785 0.75190 0.00380 1.00000
  Hf4 Hf 0.33405 0.24810 0.99620 1.00000
  Hf5 Hf 0.15172 0.44879 0.39757 1.00000
  Hf6 Hf 0.75414 0.55121 0.60243 1.00000
  Fe1 Fe 0.99442 0.00000 0.00000 1.00000
  Fe2 Fe 0.99442 0.50000 0.00000 1.00000
  Fe3 Fe 0.51087 0.40160 0.75831 1.00000
  Fe4 Fe 0.75256 0.59840 0.24169 1.00000
  Fe5 Fe 0.75256 0.14329 0.24169 1.00000
  Fe6 Fe 0.51087 0.85671 0.75831 1.00000
  Si1 Si 0.72507 0.22947 0.95894 1.00000
  Si2 Si 0.76612 0.77053 0.04106 1.00000
  Si3 Si 0.42238 0.17336 0.33522 1.00000
  Si4 Si 0.08716 0.82664 0.66478 1.00000
  Si5 Si 0.08716 0.33815 0.66478 1.00000
  Si6 Si 0.42238 0.66185 0.33522 1.00000
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