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Hf3GeTe2

Alexandria ALEX

Alex-ID: agm012248587 · Space group: C2/m (#12)

Basic Information

Formula
Hf3GeTe2
Alex-ID
agm012248587
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
282.83
ų
Cell a
7.0474
Å
Cell b
7.0474
Å
Cell c
6.9638
Å
α angle
80.35
°
β angle
80.35
°
γ angle
119.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3GeTe2
Hf
6.00 · 50.0%
Ge
2.00 · 16.7%
Te
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2429
eV/atom
Formation energy
-0.5030
eV/atom
Corrected total energy
-87.5574
eV
Raw total energy
-87.5574
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
6.0524
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_23_spg12

Decomposition

Hf2Ge HfTe2

Computed at

2024-07-09 12:22:13.276333

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: agm012248587).

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 agm012248587
data_agm012248587
_cell_length_a     7.04738
_cell_length_b     7.04738
_cell_length_c     6.96376
_cell_angle_alpha  80.35369
_cell_angle_beta   80.35369
_cell_angle_gamma  119.81470
_cell_volume       282.82683
_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 0.92277 0.56076 0.71107 1.00000
  Hf2 Hf 0.69338 0.69338 0.30867 1.00000
  Hf3 Hf 0.07723 0.43924 0.28893 1.00000
  Hf4 Hf 0.43924 0.07723 0.28893 1.00000
  Hf5 Hf 0.56076 0.92277 0.71107 1.00000
  Hf6 Hf 0.30662 0.30662 0.69133 1.00000
  Ge1 Ge 0.67349 0.32651 0.50000 1.00000
  Ge2 Ge 0.32651 0.67349 0.50000 1.00000
  Te1 Te 0.00000 0.00000 0.50000 1.00000
  Te2 Te 0.50000 0.50000 0.00000 1.00000
  Te3 Te 0.15455 0.84545 0.00000 1.00000
  Te4 Te 0.84545 0.15455 0.00000 1.00000
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