Navigation

HEAS Data Platform · Materials Science Database

Hf(US3)2

Alexandria ALEX

Alex-ID: agm005757412 · Space group: C2/m (#12)

Basic Information

Formula
Hf(US3)2
Alex-ID
agm005757412
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
259.26
ų
Cell a
3.8766
Å
Cell b
7.4437
Å
Cell c
9.8669
Å
α angle
108.72
°
β angle
90.00
°
γ angle
105.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf(US3)2
Hf
1.00 · 11.1%
U
2.00 · 22.2%
S
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0554
eV/atom
Formation energy
-1.8522
eV/atom
Corrected total energy
-73.9642
eV
Raw total energy
-69.9834
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0144
eV
DOS at Fermi level
9.8713
Total magnetisation
4.0004
μB

Additional Information

Prototype ID

AB2C6_990_spg12

Decomposition

US2 HfS2

Computed at

2023-07-09 16:20:47.125038

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: agm005757412).

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 agm005757412
data_agm005757412
_cell_length_a     3.87660
_cell_length_b     7.44373
_cell_length_c     9.86694
_cell_angle_alpha  108.72416
_cell_angle_beta   90.00000
_cell_angle_gamma  105.09341
_cell_volume       259.26296
_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 1.00000 0.00000 0.50000 1.00000
  U1 U 0.66354 0.32710 0.82626 1.00000
  U2 U 0.33644 0.67292 0.17374 1.00000
  S1 S 0.29942 0.59885 0.88772 1.00000
  S2 S 0.70056 0.40116 0.11228 1.00000
  S3 S 0.97321 0.94646 0.23216 1.00000
  S4 S 0.62645 0.25291 0.54188 1.00000
  S5 S 0.02677 0.05356 0.76784 1.00000
  S6 S 0.37354 0.74709 0.45812 1.00000
Get direct link