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Hf2U2S2O5

Alexandria ALEX

Alex-ID: agm002298379 · Space group: I4/mmm (#139)

Basic Information

Formula
Hf2U2S2O5
Alex-ID
agm002298379
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
185.68
ų
Cell a
3.9394
Å
Cell b
3.9394
Å
Cell c
12.2845
Å
α angle
99.23
°
β angle
99.23
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2U2S2O5
Hf
2.00 · 18.2%
S
2.00 · 18.2%
U
2.00 · 18.2%
O
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0783
eV/atom
Formation energy
-3.2122
eV/atom
Corrected total energy
-110.8631
eV
Raw total energy
-106.0247
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
15.6543
Total magnetisation
5.7558
μB

Additional Information

Prototype ID

A2B2C2D5_7_spg139

Decomposition

US U2S3 UO2 HfO2

Computed at

2018-10-25 13:33:21

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: agm002298379).

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 agm002298379
data_agm002298379
_cell_length_a     3.93940
_cell_length_b     3.93940
_cell_length_c     12.28445
_cell_angle_alpha  99.22588
_cell_angle_beta   99.22588
_cell_angle_gamma  90.00042
_cell_volume       185.67612
_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 0.08153 0.08153 0.16295 1.00000
  Hf2 Hf 0.91847 0.91847 0.83705 1.00000
  S1 S 0.20569 0.20569 0.41134 1.00000
  S2 S 0.79431 0.79431 0.58866 1.00000
  U1 U 0.32323 0.32323 0.64652 1.00000
  U2 U 0.67677 0.67677 0.35348 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
  O2 O 0.10585 0.60584 0.21156 1.00000
  O3 O 0.39416 0.89415 0.78844 1.00000
  O4 O 0.60584 0.10585 0.21156 1.00000
  O5 O 0.89415 0.39416 0.78844 1.00000
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