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CsU2(PdSe3)2

Alexandria ALEX

Alex-ID: agm004575686 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
CsU2(PdSe3)2
Alex-ID
agm004575686
Elements
4
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
317.85
ų
Cell a
7.5825
Å
Cell b
7.0155
Å
Cell c
8.3981
Å
α angle
121.37
°
β angle
85.07
°
γ angle
65.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsU2(PdSe3)2
Cs
1.00 · 9.1%
U
2.00 · 18.2%
Pd
2.00 · 18.2%
Se
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1716
eV/atom
Formation energy
-0.8031
eV/atom
Corrected total energy
-63.5961
eV
Raw total energy
-63.5961
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
10.5562
Total magnetisation
0.9905
μB

Additional Information

Prototype ID

AB2C2D6_247_spg2

Decomposition

U(Pd3Se4)2 CsUPdSe3 USe2

Computed at

2022-06-24 23:13:20.269728

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: agm004575686).

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 agm004575686
data_agm004575686
_cell_length_a     7.58247
_cell_length_b     7.01546
_cell_length_c     8.39813
_cell_angle_alpha  121.36772
_cell_angle_beta   85.06723
_cell_angle_gamma  65.06774
_cell_volume       317.84710
_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 0.50000 0.00000 0.50000 1.00000
  U1 U 0.83784 0.31318 0.83141 1.00000
  U2 U 0.16216 0.68682 0.16859 1.00000
  Pd1 Pd 0.20167 0.83966 0.84850 1.00000
  Pd2 Pd 0.79833 0.16034 0.15150 1.00000
  Se1 Se 0.43886 0.78782 0.03664 1.00000
  Se2 Se 0.99877 0.37202 0.12288 1.00000
  Se3 Se 0.16375 0.77870 0.53461 1.00000
  Se4 Se 0.00123 0.62798 0.87712 1.00000
  Se5 Se 0.83625 0.22130 0.46539 1.00000
  Se6 Se 0.56114 0.21218 0.96336 1.00000
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