Hf3NbS8
Alexandria ALEXAlex-ID: agm071550131 · Space group: P4_332 (#212)
Basic Information
Formula
Hf3NbS8
Alex-ID
agm071550131
Elements
3
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,078.75
ų
Cell a
10.2559
Å
Cell b
10.2559
Å
Cell c
10.2559
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Hf3NbS8
Hf
12.00 · 25.0%
Nb
4.00 · 8.3%
S
32.00 · 66.7%
Energy & Stability
Energy above hull
0.0573
eV/atom
Formation energy
-1.8297
eV/atom
Corrected total energy
-379.6262
eV
Raw total energy
-358.3954
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0333
eV
DOS at Fermi level
17.7283
Total magnetisation
0.0015
μB
Additional Information
Prototype ID
AB3C8_21_spg212
Decomposition
NbS2 HfS2
Computed at
2024-09-10 16:09:10.242514
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: agm071550131).
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
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm071550131
data_agm071550131
_cell_length_a 10.25591
_cell_length_b 10.25591
_cell_length_c 10.25591
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1078.75332
_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 0.12500 0.62891 0.62109 1.00000
Hf2 Hf 0.37500 0.37109 0.12109 1.00000
Hf3 Hf 0.87500 0.12891 0.87891 1.00000
Hf4 Hf 0.62500 0.87109 0.37891 1.00000
Hf5 Hf 0.62109 0.12500 0.62891 1.00000
Hf6 Hf 0.12109 0.37500 0.37109 1.00000
Hf7 Hf 0.87891 0.87500 0.12891 1.00000
Hf8 Hf 0.37891 0.62500 0.87109 1.00000
Hf9 Hf 0.62891 0.62109 0.12500 1.00000
Hf10 Hf 0.37109 0.12109 0.37500 1.00000
Hf11 Hf 0.12891 0.87891 0.87500 1.00000
Hf12 Hf 0.87109 0.37891 0.62500 1.00000
Nb1 Nb 0.12500 0.12500 0.12500 1.00000
Nb2 Nb 0.37500 0.87500 0.62500 1.00000
Nb3 Nb 0.87500 0.62500 0.37500 1.00000
Nb4 Nb 0.62500 0.37500 0.87500 1.00000
S1 S 0.13112 0.87731 0.62625 1.00000
S2 S 0.36888 0.12269 0.12625 1.00000
S3 S 0.86888 0.37731 0.87375 1.00000
S4 S 0.63112 0.62269 0.37375 1.00000
S5 S 0.62625 0.13112 0.87731 1.00000
S6 S 0.12625 0.36888 0.12269 1.00000
S7 S 0.87375 0.86888 0.37731 1.00000
S8 S 0.37375 0.63112 0.62269 1.00000
S9 S 0.87731 0.62625 0.13112 1.00000
S10 S 0.12269 0.12625 0.36888 1.00000
S11 S 0.37731 0.87375 0.86888 1.00000
S12 S 0.62269 0.37375 0.63112 1.00000
S13 S 0.12731 0.88112 0.12375 1.00000
S14 S 0.37269 0.11888 0.62375 1.00000
S15 S 0.62731 0.61888 0.87625 1.00000
S16 S 0.87269 0.38112 0.37625 1.00000
S17 S 0.38112 0.37625 0.87269 1.00000
S18 S 0.61888 0.87625 0.62731 1.00000
S19 S 0.11888 0.62375 0.37269 1.00000
S20 S 0.88112 0.12375 0.12731 1.00000
S21 S 0.87625 0.62731 0.61888 1.00000
S22 S 0.37625 0.87269 0.38112 1.00000
S23 S 0.12375 0.12731 0.88112 1.00000
S24 S 0.62375 0.37269 0.11888 1.00000
S25 S 0.88043 0.88043 0.88043 1.00000
S26 S 0.61957 0.11957 0.38043 1.00000
S27 S 0.11957 0.38043 0.61957 1.00000
S28 S 0.38043 0.61957 0.11957 1.00000
S29 S 0.13043 0.63043 0.86957 1.00000
S30 S 0.36957 0.36957 0.36957 1.00000
S31 S 0.63043 0.86957 0.13043 1.00000
S32 S 0.86957 0.13043 0.63043 1.00000
