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U3SbS3

Alexandria ALEX

Alex-ID: agm003548853 · Space group: R-3 (#148)

Basic Information

Formula
U3SbS3
Alex-ID
agm003548853
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
373.88
ų
Cell a
7.7460
Å
Cell b
7.7460
Å
Cell c
8.4718
Å
α angle
62.80
°
β angle
62.80
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U3SbS3
U
6.00 · 42.9%
Sb
2.00 · 14.3%
S
6.00 · 42.9%

Energy & Stability

Energy above hull
0.2500
eV/atom
Formation energy
-1.2100
eV/atom
Corrected total energy
-117.6786
eV
Raw total energy
-113.6979
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
32.5546
Total magnetisation
16.3279
μB

Additional Information

Prototype ID

AB3C3_293_spg148

Decomposition

Sb US

Computed at

2022-04-04 10:31:45.610347

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: agm003548853).

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 agm003548853
data_agm003548853
_cell_length_a     7.74605
_cell_length_b     7.74605
_cell_length_c     8.47181
_cell_angle_alpha  62.79562
_cell_angle_beta   62.79562
_cell_angle_gamma  60.00000
_cell_volume       373.88232
_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 0.29180 0.50448 0.29194 1.00000
  U2 U 0.91178 0.29180 0.29194 1.00000
  U3 U 0.50448 0.91178 0.29194 1.00000
  U4 U 0.49552 0.08822 0.70806 1.00000
  U5 U 0.08822 0.70820 0.70806 1.00000
  U6 U 0.70820 0.49552 0.70806 1.00000
  Sb1 Sb 0.33509 0.33509 0.99472 1.00000
  Sb2 Sb 0.66491 0.66491 0.00528 1.00000
  S1 S 0.36355 0.84879 0.66530 1.00000
  S2 S 0.84879 0.12236 0.66530 1.00000
  S3 S 0.12236 0.36355 0.66530 1.00000
  S4 S 0.87764 0.63645 0.33470 1.00000
  S5 S 0.15121 0.87764 0.33470 1.00000
  S6 S 0.63645 0.15121 0.33470 1.00000
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