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Hf3Ge2Se3

Alexandria ALEX

Alex-ID: agm009851687 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Hf3Ge2Se3
Alex-ID
agm009851687
Elements
3
Sites
16
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
317.25
ų
Cell a
8.3529
Å
Cell b
8.3529
Å
Cell c
5.2504
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3Ge2Se3
Hf
6.00 · 37.5%
Ge
4.00 · 25.0%
Se
6.00 · 37.5%

Energy & Stability

Energy above hull
0.1763
eV/atom
Formation energy
-0.8465
eV/atom
Corrected total energy
-112.6773
eV
Raw total energy
-112.6773
eV

Electronic Structure

Indirect band gap
0.6174
eV
Direct band gap
0.6174
eV
DOS at Fermi level
-0.2224
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_157_spg193

Decomposition

HfGeSe Hf5Ge4 HfSe2

Computed at

2024-03-25 22:07:24.881824

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: agm009851687).

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 agm009851687
data_agm009851687
_cell_length_a     8.35292
_cell_length_b     8.35292
_cell_length_c     5.25044
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       317.25099
_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 0.61575 0.61575 0.75000 1.00000
  Hf2 Hf 0.00000 0.38425 0.75000 1.00000
  Hf3 Hf 0.38425 0.00000 0.75000 1.00000
  Hf4 Hf 0.38425 0.38425 0.25000 1.00000
  Hf5 Hf 0.00000 0.61575 0.25000 1.00000
  Hf6 Hf 0.61575 0.00000 0.25000 1.00000
  Ge1 Ge 0.66667 0.33333 0.00000 1.00000
  Ge2 Ge 0.33333 0.66667 0.50000 1.00000
  Ge3 Ge 0.33333 0.66667 0.00000 1.00000
  Ge4 Ge 0.66667 0.33333 0.50000 1.00000
  Se1 Se 0.26468 0.26468 0.75000 1.00000
  Se2 Se 0.00000 0.73532 0.75000 1.00000
  Se3 Se 0.73532 0.00000 0.75000 1.00000
  Se4 Se 0.73532 0.73532 0.25000 1.00000
  Se5 Se 0.00000 0.26468 0.25000 1.00000
  Se6 Se 0.26468 0.00000 0.25000 1.00000
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