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Cs3Sr(USe3)2

Alexandria ALEX

Alex-ID: agm044932243 · Space group: C2/m (#12)

Basic Information

Formula
Cs3Sr(USe3)2
Alex-ID
agm044932243
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
420.85
ų
Cell a
7.6136
Å
Cell b
7.6136
Å
Cell c
8.7570
Å
α angle
81.67
°
β angle
98.33
°
γ angle
60.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Sr(USe3)2
Cs
3.00 · 25.0%
Sr
1.00 · 8.3%
U
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.3884
eV/atom
Corrected total energy
-64.4401
eV
Raw total energy
-64.4401
eV

Electronic Structure

Indirect band gap
0.0834
eV
Direct band gap
0.1050
eV
DOS at Fermi level
15.5954
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

CsUSe2 Cs2SrUSe4

Computed at

2025-01-16 04:41:40

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: agm044932243).

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 agm044932243
data_agm044932243
_cell_length_a     7.61357
_cell_length_b     7.61357
_cell_length_c     8.75700
_cell_angle_alpha  81.66720
_cell_angle_beta   98.33280
_cell_angle_gamma  60.02296
_cell_volume       420.84534
_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 0.16085 0.16085 0.00000 1.00000
  Cs2 Cs 0.83915 0.83915 0.00000 1.00000
  Cs3 Cs 0.50000 0.50000 0.00000 1.00000
  Sr1 Sr 0.00000 0.00000 0.50000 1.00000
  U1 U 0.33288 0.33288 0.50000 1.00000
  U2 U 0.66712 0.66712 0.50000 1.00000
  Se1 Se 0.41915 0.93683 0.68896 1.00000
  Se2 Se 0.29330 0.70670 0.31361 1.00000
  Se3 Se 0.58085 0.06317 0.31104 1.00000
  Se4 Se 0.06317 0.58085 0.68896 1.00000
  Se5 Se 0.70670 0.29330 0.68639 1.00000
  Se6 Se 0.93683 0.41915 0.31104 1.00000
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