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Cs3PrU3Se8

Alexandria ALEX

Alex-ID: agm047225183 · Space group: C2/m (#12)

Basic Information

Formula
Cs3PrU3Se8
Alex-ID
agm047225183
Elements
4
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
541.18
ų
Cell a
8.5402
Å
Cell b
8.5402
Å
Cell c
9.8819
Å
α angle
64.38
°
β angle
115.62
°
γ angle
119.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3PrU3Se8
Cs
3.00 · 20.0%
Pr
1.00 · 6.7%
U
3.00 · 20.0%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0184
eV/atom
Formation energy
-1.3556
eV/atom
Corrected total energy
-89.4761
eV
Raw total energy
-89.4761
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
19.3807
Total magnetisation
8.0014
μB

Additional Information

Prototype ID

AB3C3D8_88_spg12

Decomposition

CsPrSe2 Cs2(USe2)3

Computed at

2025-03-13 00:35:23

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: agm047225183).

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 agm047225183
data_agm047225183
_cell_length_a     8.54021
_cell_length_b     8.54021
_cell_length_c     9.88189
_cell_angle_alpha  64.38335
_cell_angle_beta   115.61665
_cell_angle_gamma  119.92180
_cell_volume       541.18433
_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
  Cs2 Cs 0.00000 0.50000 0.00000 1.00000
  Cs3 Cs 0.50000 0.00000 0.00000 1.00000
  Pr1 Pr 0.50000 0.50000 0.50000 1.00000
  U1 U 0.00000 0.00000 0.50000 1.00000
  U2 U 0.00000 0.50000 0.50000 1.00000
  U3 U 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.26615 0.73385 0.31195 1.00000
  Se2 Se 0.73385 0.26615 0.68805 1.00000
  Se3 Se 0.77283 0.22717 0.31872 1.00000
  Se4 Se 0.22717 0.77283 0.68128 1.00000
  Se5 Se 0.26630 0.21852 0.31527 1.00000
  Se6 Se 0.73370 0.78148 0.68473 1.00000
  Se7 Se 0.78148 0.73370 0.31527 1.00000
  Se8 Se 0.21852 0.26630 0.68473 1.00000
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