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HfGeSe3

Alexandria ALEX

Alex-ID: agm005877891 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
HfGeSe3
Alex-ID
agm005877891
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
569.71
ų
Cell a
3.7809
Å
Cell b
10.0166
Å
Cell c
15.0431
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfGeSe3
Hf
4.00 · 20.0%
Ge
4.00 · 20.0%
Se
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0018
eV/atom
Formation energy
-0.9093
eV/atom
Corrected total energy
-118.3559
eV
Raw total energy
-118.3559
eV

Electronic Structure

Indirect band gap
0.7144
eV
Direct band gap
0.7325
eV
DOS at Fermi level
-0.1192
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_185_spg62

Decomposition

GeSe HfSe2

Computed at

2023-07-04 01:45:53.956209

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: agm005877891).

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 agm005877891
data_agm005877891
_cell_length_a     3.78092
_cell_length_b     10.01658
_cell_length_c     15.04315
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       569.71213
_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 0.25000 0.84863 0.54624 1.00000
  Hf2 Hf 0.75000 0.65137 0.04624 1.00000
  Hf3 Hf 0.75000 0.15137 0.45376 1.00000
  Hf4 Hf 0.25000 0.34863 0.95376 1.00000
  Ge1 Ge 0.75000 0.57501 0.63790 1.00000
  Ge2 Ge 0.25000 0.92499 0.13790 1.00000
  Ge3 Ge 0.25000 0.42499 0.36210 1.00000
  Ge4 Ge 0.75000 0.07501 0.86210 1.00000
  Se1 Se 0.25000 0.72249 0.70177 1.00000
  Se2 Se 0.75000 0.77751 0.20177 1.00000
  Se3 Se 0.75000 0.27751 0.29823 1.00000
  Se4 Se 0.25000 0.22249 0.79823 1.00000
  Se5 Se 0.75000 0.01360 0.60850 1.00000
  Se6 Se 0.25000 0.48640 0.10850 1.00000
  Se7 Se 0.25000 0.98640 0.39150 1.00000
  Se8 Se 0.75000 0.51360 0.89150 1.00000
  Se9 Se 0.75000 0.68236 0.48201 1.00000
  Se10 Se 0.25000 0.81764 0.98201 1.00000
  Se11 Se 0.25000 0.31764 0.51799 1.00000
  Se12 Se 0.75000 0.18236 0.01799 1.00000
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