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U(PSe2)6

Alexandria ALEX

Alex-ID: agm006111298 · Space group: P-1 (#2)

Basic Information

Formula
U(PSe2)6
Alex-ID
agm006111298
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
561.40
ų
Cell a
11.8367
Å
Cell b
12.8220
Å
Cell c
12.7501
Å
α angle
39.90
°
β angle
30.02
°
γ angle
36.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U(PSe2)6
U
1.00 · 5.3%
P
6.00 · 31.6%
Se
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1575
eV/atom
Formation energy
-0.0856
eV/atom
Corrected total energy
-87.2618
eV
Raw total energy
-87.2618
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
5.1186
Total magnetisation
0.7874
μB

Additional Information

Prototype ID

AB6C12_307_spg2

Decomposition

USe3 PSe Se

Computed at

2023-09-04 05:02:49.188811

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: agm006111298).

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 agm006111298
data_agm006111298
_cell_length_a     11.83673
_cell_length_b     12.82204
_cell_length_c     12.75010
_cell_angle_alpha  39.89809
_cell_angle_beta   30.01615
_cell_angle_gamma  36.73877
_cell_volume       561.40038
_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
  U1 U 0.00000 0.00000 0.00000 1.00000
  P1 P 0.10690 0.16259 0.58911 1.00000
  P2 P 0.63968 0.51015 0.82346 1.00000
  P3 P 0.53679 0.79878 0.72392 1.00000
  P4 P 0.89310 0.83741 0.41089 1.00000
  P5 P 0.36032 0.48985 0.17654 1.00000
  P6 P 0.46321 0.20122 0.27608 1.00000
  Se1 Se 0.68715 0.20537 0.59149 1.00000
  Se2 Se 0.16680 0.60101 0.58894 1.00000
  Se3 Se 0.75400 0.62903 0.16904 1.00000
  Se4 Se 0.31285 0.79463 0.40851 1.00000
  Se5 Se 0.83320 0.39899 0.41106 1.00000
  Se6 Se 0.24600 0.37097 0.83096 1.00000
  Se7 Se 0.24843 0.87263 0.68372 1.00000
  Se8 Se 0.36968 0.88806 0.94794 1.00000
  Se9 Se 0.99399 0.34416 0.76231 1.00000
  Se10 Se 0.75157 0.12737 0.31628 1.00000
  Se11 Se 0.63032 0.11194 0.05206 1.00000
  Se12 Se 0.00601 0.65584 0.23769 1.00000
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