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U6PSe2S3

Alexandria ALEX

Alex-ID: agm004635676 · Space group: C2/m (#12)

Basic Information

Formula
U6PSe2S3
Alex-ID
agm004635676
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
259.60
ų
Cell a
6.7728
Å
Cell b
6.7728
Å
Cell c
6.6753
Å
α angle
99.44
°
β angle
99.44
°
γ angle
116.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U6PSe2S3
U
6.00 · 50.0%
P
1.00 · 8.3%
Se
2.00 · 16.7%
S
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0191
eV/atom
Formation energy
-1.3530
eV/atom
Corrected total energy
-108.7383
eV
Raw total energy
-106.7479
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
24.6204
Total magnetisation
14.2674
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

U4PS3 U2Se U2Se3

Computed at

2022-06-28 21:11:19.577007

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: agm004635676).

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 agm004635676
data_agm004635676
_cell_length_a     6.77281
_cell_length_b     6.77281
_cell_length_c     6.67528
_cell_angle_alpha  99.43856
_cell_angle_beta   99.43856
_cell_angle_gamma  116.79233
_cell_volume       259.60189
_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 0.91339 0.58916 0.73840 1.00000
  U2 U 0.76265 0.76265 0.26381 1.00000
  U3 U 0.08661 0.41084 0.26160 1.00000
  U4 U 0.58916 0.91339 0.73840 1.00000
  U5 U 0.23735 0.23735 0.73619 1.00000
  U6 U 0.41084 0.08661 0.26160 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.33416 0.66584 0.00000 1.00000
  Se2 Se 0.66584 0.33416 0.00000 1.00000
  S1 S 0.17092 0.82908 0.50000 1.00000
  S2 S 0.82908 0.17092 0.50000 1.00000
  S3 S 0.50000 0.50000 0.50000 1.00000
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