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Cs2USbSe5

Alexandria ALEX

Alex-ID: agm005157145 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Cs2USbSe5
Alex-ID
agm005157145
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
713.45
ų
Cell a
4.4478
Å
Cell b
10.2171
Å
Cell c
16.0855
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2USbSe5
Cs
4.00 · 22.2%
U
2.00 · 11.1%
Sb
2.00 · 11.1%
Se
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0746
eV/atom
Formation energy
-0.9176
eV/atom
Corrected total energy
-85.6698
eV
Raw total energy
-85.6698
eV

Electronic Structure

Indirect band gap
0.0617
eV
Direct band gap
0.0617
eV
DOS at Fermi level
8.9726
Total magnetisation
1.9974
μB

Additional Information

Prototype ID

ABC2D5_220_spg36

Decomposition

CsSbSe2 CsUSe3

Computed at

2023-01-19 13:51:48.904557

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: agm005157145).

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 agm005157145
data_agm005157145
_cell_length_a     4.44779
_cell_length_b     10.21706
_cell_length_c     16.08552
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.57192
_cell_volume       713.45287
_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 0.85943 0.71885 0.80953 1.00000
  Cs2 Cs 0.10217 0.20434 0.65670 1.00000
  Cs3 Cs 0.14057 0.28115 0.30953 1.00000
  Cs4 Cs 0.89783 0.79566 0.15670 1.00000
  U1 U 0.79486 0.58973 0.53174 1.00000
  U2 U 0.20514 0.41027 0.03174 1.00000
  Sb1 Sb 0.54816 0.09631 0.93676 1.00000
  Sb2 Sb 0.45184 0.90369 0.43676 1.00000
  Se1 Se 0.33164 0.66329 0.99092 1.00000
  Se2 Se 0.68155 0.36310 0.91612 1.00000
  Se3 Se 0.50589 0.01177 0.78939 1.00000
  Se4 Se 0.28388 0.56776 0.63835 1.00000
  Se5 Se 0.93074 0.86147 0.55447 1.00000
  Se6 Se 0.66836 0.33671 0.49092 1.00000
  Se7 Se 0.31845 0.63690 0.41612 1.00000
  Se8 Se 0.49411 0.98823 0.28939 1.00000
  Se9 Se 0.71612 0.43224 0.13835 1.00000
  Se10 Se 0.06926 0.13853 0.05447 1.00000
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