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Hf(NbSe2)4

Alexandria ALEX

Alex-ID: agm097580348 · Space group: Cm (#8)

Basic Information

Formula
Hf(NbSe2)4
Alex-ID
agm097580348
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
290.14
ų
Cell a
6.4954
Å
Cell b
7.0894
Å
Cell c
7.2296
Å
α angle
119.36
°
β angle
89.78
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf(NbSe2)4
Hf
1.00 · 7.7%
Nb
4.00 · 30.8%
Se
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0626
eV/atom
Formation energy
-0.9221
eV/atom
Corrected total energy
-90.1445
eV
Raw total energy
-90.1445
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0157
eV
DOS at Fermi level
5.2398
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_158_spg12

Decomposition

Nb7Se12 HfSe2 Nb3Se4

Computed at

2025-06-18 18:11:17

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: agm097580348).

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 agm097580348
data_agm097580348
_cell_length_a     6.49536
_cell_length_b     7.08939
_cell_length_c     7.22957
_cell_angle_alpha  119.36150
_cell_angle_beta   89.77668
_cell_angle_gamma  89.99590
_cell_volume       290.14073
_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 0.50972 0.01865 0.03720 1.00000
  Nb1 Nb 0.01008 0.97110 0.94215 1.00000
  Nb2 Nb 0.99351 0.52911 0.55525 1.00000
  Nb3 Nb 0.00449 0.47236 0.94474 1.00000
  Nb4 Nb 0.99348 0.02607 0.55518 1.00000
  Se1 Se 0.22124 0.16398 0.32797 1.00000
  Se2 Se 0.28707 0.65675 0.83060 1.00000
  Se3 Se 0.20174 0.66276 0.32562 1.00000
  Se4 Se 0.28707 0.17374 0.83044 1.00000
  Se5 Se 0.77816 0.83264 0.17023 1.00000
  Se6 Se 0.72041 0.32760 0.65518 1.00000
  Se7 Se 0.77815 0.33765 0.17028 1.00000
  Se8 Se 0.71488 0.82758 0.65515 1.00000
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