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HfSe2

Alexandria ALEX

Alex-ID: agm073200583 · Space group: P1 (#1)

Basic Information

Formula
HfSe2
Alex-ID
agm073200583
Elements
2
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
255.68
ų
Cell a
3.7690
Å
Cell b
3.7689
Å
Cell c
20.8917
Å
α angle
94.89
°
β angle
90.28
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfSe2
Hf
3.00 · 33.3%
Se
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0005
eV/atom
Formation energy
-1.3482
eV/atom
Corrected total energy
-62.9373
eV
Raw total energy
-62.9373
eV

Electronic Structure

Indirect band gap
0.5632
eV
Direct band gap
1.4509
eV
DOS at Fermi level
-0.0733
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_480_spg12

Decomposition

HfSe2

Computed at

2025-01-02 00:03:22

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: agm073200583).

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 agm073200583
data_agm073200583
_cell_length_a     3.76901
_cell_length_b     3.76887
_cell_length_c     20.89165
_cell_angle_alpha  94.89443
_cell_angle_beta   90.28110
_cell_angle_gamma  119.99781
_cell_volume       255.68423
_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 0.95523 0.48441 0.50014 1.00000
  Hf2 Hf 0.66912 0.99689 0.83445 1.00000
  Hf3 Hf 0.37560 0.51859 0.16544 1.00000
  Se1 Se 0.64837 0.86674 0.57589 1.00000
  Se2 Se 0.36222 0.37937 0.91019 1.00000
  Se3 Se 0.73593 0.23466 0.24119 1.00000
  Se4 Se 0.97569 0.61434 0.75867 1.00000
  Se5 Se 0.26184 0.10195 0.42436 1.00000
  Se6 Se 0.01601 0.80307 0.08966 1.00000
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