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Hf(GeSe2)2

Alexandria ALEX

Alex-ID: agm003451256 · Space group: I4/m (#87)

Basic Information

Formula
Hf(GeSe2)2
Alex-ID
agm003451256
Elements
3
Sites
7
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
197.59
ų
Cell a
6.3564
Å
Cell b
6.3564
Å
Cell c
6.3564
Å
α angle
108.68
°
β angle
108.68
°
γ angle
111.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf(GeSe2)2
Hf
1.00 · 14.3%
Ge
2.00 · 28.6%
Se
4.00 · 57.1%

Energy & Stability

Energy above hull
0.4922
eV/atom
Formation energy
-0.2313
eV/atom
Corrected total energy
-34.7694
eV
Raw total energy
-34.7694
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0159
eV
DOS at Fermi level
2.5853
Total magnetisation
0.1543
μB

Additional Information

Prototype ID

AB2C4_755_spg139

Decomposition

GeSe HfSe2

Computed at

2022-02-17 14:59:58.089723

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: agm003451256).

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 agm003451256
data_agm003451256
_cell_length_a     6.35642
_cell_length_b     6.35642
_cell_length_c     6.35642
_cell_angle_alpha  108.67783
_cell_angle_beta   108.67783
_cell_angle_gamma  111.06993
_cell_volume       197.58832
_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 0.50000 0.50000 0.00000 1.00000
  Ge1 Ge 0.25000 0.75000 0.50000 1.00000
  Ge2 Ge 0.75000 0.25000 0.50000 1.00000
  Se1 Se 0.31306 0.20097 0.51404 1.00000
  Se2 Se 0.79903 0.31306 0.11209 1.00000
  Se3 Se 0.20097 0.68694 0.88791 1.00000
  Se4 Se 0.68694 0.79903 0.48596 1.00000
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