Navigation

HEAS Data Platform · Materials Science Database

US2

Alexandria ALEX

Alex-ID: agm075880352 · Space group: P4/n (#85)

Alexandria Database API

Basic Information

Formula
US2
Alex-ID
agm075880352
Elements
2
Sites
30
Space group
P4/n (#85)
Crystal system
tetragonal
Volume
639.77
ų
Cell a
10.1176
Å
Cell b
10.1176
Å
Cell c
6.2499
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
US2
U
10.00 · 33.3%
S
20.00 · 66.7%

Energy & Stability

Energy above hull
0.0041
eV/atom
Formation energy
-1.8444
eV/atom
Corrected total energy
-250.7616
eV
Raw total energy
-237.4924
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
65.1726
Total magnetisation
20.0103
μB

Additional Information

Prototype ID

AB2_277_spg85

Decomposition

US2

Computed at

2025-03-13 01:40:37

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: agm075880352).

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 agm075880352
data_agm075880352
_cell_length_a     10.11759
_cell_length_b     10.11759
_cell_length_c     6.24985
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       639.76957
_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
  U1 U 0.84861 0.84046 0.75023 1.00000
  U2 U 0.34046 0.65139 0.75023 1.00000
  U3 U 0.15139 0.15954 0.75023 1.00000
  U4 U 0.65954 0.34861 0.75023 1.00000
  U5 U 0.65139 0.65954 0.24977 1.00000
  U6 U 0.15954 0.84861 0.24977 1.00000
  U7 U 0.34861 0.34046 0.24977 1.00000
  U8 U 0.84046 0.15139 0.24977 1.00000
  U9 U 0.00000 0.50000 0.36164 1.00000
  U10 U 0.50000 0.00000 0.63836 1.00000
  S1 S 0.79149 0.41078 0.12033 1.00000
  S2 S 0.91078 0.70851 0.12033 1.00000
  S3 S 0.20851 0.58922 0.12033 1.00000
  S4 S 0.08922 0.29149 0.12033 1.00000
  S5 S 0.70851 0.08922 0.87967 1.00000
  S6 S 0.58922 0.79149 0.87967 1.00000
  S7 S 0.29149 0.91078 0.87967 1.00000
  S8 S 0.41078 0.20851 0.87967 1.00000
  S9 S 0.79050 0.58867 0.61119 1.00000
  S10 S 0.08867 0.70950 0.61119 1.00000
  S11 S 0.20950 0.41133 0.61119 1.00000
  S12 S 0.91133 0.29050 0.61119 1.00000
  S13 S 0.70950 0.91133 0.38881 1.00000
  S14 S 0.41133 0.79050 0.38881 1.00000
  S15 S 0.29050 0.08867 0.38881 1.00000
  S16 S 0.58867 0.20950 0.38881 1.00000
  S17 S 0.50000 0.50000 0.00000 1.00000
  S18 S 0.00000 0.00000 0.00000 1.00000
  S19 S 0.50000 0.50000 0.50000 1.00000
  S20 S 0.00000 0.00000 0.50000 1.00000
Get direct link