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Cs3Y(USe3)2

Alexandria ALEX

Alex-ID: agm004628443 · Space group: C2/m (#12)

Basic Information

Formula
Cs3Y(USe3)2
Alex-ID
agm004628443
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
399.81
ų
Cell a
7.4042
Å
Cell b
7.4042
Å
Cell c
8.7751
Å
α angle
98.08
°
β angle
98.08
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Y(USe3)2
Cs
3.00 · 25.0%
Y
1.00 · 8.3%
U
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0178
eV/atom
Formation energy
-1.3654
eV/atom
Corrected total energy
-68.9377
eV
Raw total energy
-68.9377
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0103
eV
DOS at Fermi level
10.2030
Total magnetisation
6.0100
μB

Additional Information

Prototype ID

AB2C3D6_221_spg12

Decomposition

Cs2USe3 Cs2(USe2)3 CsYSe2 U2Se

Computed at

2022-06-29 14:54:58.739597

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: agm004628443).

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 agm004628443
data_agm004628443
_cell_length_a     7.40423
_cell_length_b     7.40423
_cell_length_c     8.77506
_cell_angle_alpha  98.08283
_cell_angle_beta   98.08283
_cell_angle_gamma  120.00016
_cell_volume       399.80750
_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 0.16639 0.83361 0.50000 1.00000
  Cs2 Cs 0.83361 0.16639 0.50000 1.00000
  Cs3 Cs 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  U1 U 0.33329 0.66671 0.00000 1.00000
  U2 U 0.66671 0.33329 0.00000 1.00000
  Se1 Se 0.93760 0.60484 0.81286 1.00000
  Se2 Se 0.72954 0.72954 0.18706 1.00000
  Se3 Se 0.06240 0.39516 0.18714 1.00000
  Se4 Se 0.60484 0.93760 0.81286 1.00000
  Se5 Se 0.27046 0.27046 0.81294 1.00000
  Se6 Se 0.39516 0.06240 0.18714 1.00000
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