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Cs(U2S3)2

Alexandria ALEX

Alex-ID: agm003661941 · Space group: I-42m (#121)

Basic Information

Formula
Cs(U2S3)2
Alex-ID
agm003661941
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
278.80
ų
Cell a
7.2681
Å
Cell b
7.2681
Å
Cell c
7.2681
Å
α angle
93.33
°
β angle
118.09
°
γ angle
118.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(U2S3)2
Cs
1.00 · 9.1%
U
4.00 · 36.4%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.3916
eV/atom
Formation energy
-1.3903
eV/atom
Corrected total energy
-86.0667
eV
Raw total energy
-82.0859
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0139
eV
DOS at Fermi level
12.2467
Total magnetisation
11.0062
μB

Additional Information

Prototype ID

AB4C6_23_spg121

Decomposition

Cs2(US2)3 US U2S3

Computed at

2022-04-08 13:45:14.099800

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: agm003661941).

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 agm003661941
data_agm003661941
_cell_length_a     7.26813
_cell_length_b     7.26813
_cell_length_c     7.26813
_cell_angle_alpha  93.33271
_cell_angle_beta   118.09488
_cell_angle_gamma  118.09488
_cell_volume       278.79759
_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
  Cs1 Cs 0.00000 0.00000 0.00000 1.00000
  U1 U 1.00000 0.24281 0.58671 1.00000
  U2 U 0.65610 0.41329 0.41329 1.00000
  U3 U 1.00000 0.58671 0.24281 1.00000
  U4 U 0.34390 0.75719 0.75719 1.00000
  S1 S 1.00000 0.86596 0.53633 1.00000
  S2 S 1.00000 0.53633 0.86596 1.00000
  S3 S 0.67038 0.13404 0.13404 1.00000
  S4 S 0.50000 0.00000 0.50000 1.00000
  S5 S 0.32962 0.46367 0.46367 1.00000
  S6 S 0.50000 0.50000 0.00000 1.00000
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