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HfSiSe

Alexandria ALEX

Alex-ID: agm070536705 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
HfSiSe
Alex-ID
agm070536705
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
124.33
ų
Cell a
10.3557
Å
Cell b
10.3557
Å
Cell c
10.3557
Å
α angle
160.45
°
β angle
160.45
°
γ angle
27.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfSiSe
Hf
2.00 · 33.3%
Si
2.00 · 33.3%
Se
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0739
eV/atom
Formation energy
-0.9230
eV/atom
Corrected total energy
-43.2718
eV
Raw total energy
-43.2718
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0195
eV
DOS at Fermi level
0.9999
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_5_spg129

Decomposition

HfSiSe

Computed at

2025-01-07 01:32:35

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: agm070536705).

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 agm070536705
data_agm070536705
_cell_length_a     10.35565
_cell_length_b     10.35565
_cell_length_c     10.35565
_cell_angle_alpha  160.44760
_cell_angle_beta   160.44760
_cell_angle_gamma  27.78887
_cell_volume       124.32885
_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 0.10739 0.10739 0.00000 1.00000
  Hf2 Hf 0.89261 0.89261 0.00000 1.00000
  Si1 Si 0.50000 0.00000 0.50000 1.00000
  Si2 Si 0.00000 0.50000 0.50000 1.00000
  Se1 Se 0.33306 0.33306 0.00000 1.00000
  Se2 Se 0.66694 0.66694 0.00000 1.00000
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