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Hf2U5S12

Alexandria ALEX

Alex-ID: agm003370229 · Space group: C2/m (#12)

Basic Information

Formula
Hf2U5S12
Alex-ID
agm003370229
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
450.44
ų
Cell a
7.0310
Å
Cell b
8.4283
Å
Cell c
8.7586
Å
α angle
105.66
°
β angle
90.00
°
γ angle
114.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2U5S12
Hf
2.00 · 10.5%
U
5.00 · 26.3%
S
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1080
eV/atom
Formation energy
-1.8098
eV/atom
Corrected total energy
-160.2635
eV
Raw total energy
-152.3020
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0131
eV
DOS at Fermi level
33.3567
Total magnetisation
2.3834
μB

Additional Information

Prototype ID

A2B5C12_37_spg12

Decomposition

US2 HfS2 U2S3

Computed at

2022-02-08 12:07:28.241402

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: agm003370229).

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 agm003370229
data_agm003370229
_cell_length_a     7.03103
_cell_length_b     8.42835
_cell_length_c     8.75856
_cell_angle_alpha  105.65920
_cell_angle_beta   90.00000
_cell_angle_gamma  114.65201
_cell_volume       450.44346
_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 0.74412 0.00000 0.00000 1.00000
  Hf2 Hf 0.25588 1.00000 1.00000 1.00000
  U1 U 0.30048 0.60096 0.64441 1.00000
  U2 U 0.31727 0.63454 0.15684 1.00000
  U3 U 0.00000 0.00000 0.50000 1.00000
  U4 U 0.68273 0.36546 0.84316 1.00000
  U5 U 0.69952 0.39904 0.35559 1.00000
  S1 S 0.99239 0.98478 0.19538 1.00000
  S2 S 0.08198 0.65438 0.90589 1.00000
  S3 S 0.57240 0.65438 0.90589 1.00000
  S4 S 0.10189 0.70164 0.43282 1.00000
  S5 S 0.59975 0.70164 0.43282 1.00000
  S6 S 0.49463 0.98926 0.78014 1.00000
  S7 S 0.50537 0.01074 0.21986 1.00000
  S8 S 0.89811 0.29836 0.56718 1.00000
  S9 S 0.40025 0.29836 0.56718 1.00000
  S10 S 0.91802 0.34562 0.09411 1.00000
  S11 S 0.42760 0.34562 0.09411 1.00000
  S12 S 0.00761 0.01522 0.80462 1.00000
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