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HfFe2Se

Alexandria ALEX

Alex-ID: agm002829158 · Space group: I-42d (#122)

Basic Information

Formula
HfFe2Se
Alex-ID
agm002829158
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
133.60
ų
Cell a
7.1990
Å
Cell b
7.1990
Å
Cell c
5.7060
Å
α angle
50.89
°
β angle
50.89
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfFe2Se
Hf
2.00 · 25.0%
Fe
4.00 · 50.0%
Se
2.00 · 25.0%

Energy & Stability

Energy above hull
0.7834
eV/atom
Formation energy
0.1464
eV/atom
Corrected total energy
-59.5676
eV
Raw total energy
-59.5676
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
12.3001
Total magnetisation
10.0187
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

HfFe2 HfSe2 Fe

Computed at

2017-01-21 09:00:57

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: agm002829158).

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 agm002829158
data_agm002829158
_cell_length_a     7.19898
_cell_length_b     7.19898
_cell_length_c     5.70596
_cell_angle_alpha  50.88860
_cell_angle_beta   50.88860
_cell_angle_gamma  90.00000
_cell_volume       133.59771
_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 0.75000 0.25000 0.50000 1.00000
  Fe1 Fe 0.58155 0.12500 0.25000 1.00000
  Fe2 Fe 0.16845 0.62500 0.25000 1.00000
  Fe3 Fe 0.37500 0.41845 0.75000 1.00000
  Fe4 Fe 0.87500 0.83155 0.75000 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  Se2 Se 0.25000 0.75000 0.50000 1.00000
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