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U3Se5

Alexandria ALEX

Alex-ID: agm005267440 · Space group: I4/mcm (#140)

Basic Information

Formula
U3Se5
Alex-ID
agm005267440
Elements
2
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
366.82
ų
Cell a
8.3886
Å
Cell b
8.3886
Å
Cell c
8.3886
Å
α angle
97.27
°
β angle
97.27
°
γ angle
138.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U3Se5
U
6.00 · 37.5%
Se
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0880
eV/atom
Formation energy
-1.0727
eV/atom
Corrected total energy
-119.7990
eV
Raw total energy
-119.7990
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
31.0036
Total magnetisation
16.0350
μB

Additional Information

Prototype ID

A3B5_0_spg140

Decomposition

U7Se12 U2Se3

Computed at

2023-05-07 10:51:35.960757

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: agm005267440).

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 agm005267440
data_agm005267440
_cell_length_a     8.38862
_cell_length_b     8.38862
_cell_length_c     8.38862
_cell_angle_alpha  97.26929
_cell_angle_beta   97.26929
_cell_angle_gamma  138.32550
_cell_volume       366.81675
_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 0.66054 0.16054 0.82107 1.00000
  U2 U 0.33946 0.83946 0.17893 1.00000
  U3 U 0.83946 0.66054 0.50000 1.00000
  U4 U 0.16054 0.33946 0.50000 1.00000
  U5 U 0.25000 0.25000 0.00000 1.00000
  U6 U 0.75000 0.75000 0.00000 1.00000
  Se1 Se 0.21805 0.08022 0.29826 1.00000
  Se2 Se 0.78195 0.91978 0.70174 1.00000
  Se3 Se 0.28195 0.58022 0.86217 1.00000
  Se4 Se 0.71805 0.41978 0.13783 1.00000
  Se5 Se 0.08022 0.78195 0.86217 1.00000
  Se6 Se 0.91978 0.21805 0.13783 1.00000
  Se7 Se 0.58022 0.71805 0.29826 1.00000
  Se8 Se 0.41978 0.28195 0.70174 1.00000
  Se9 Se 0.75000 0.25000 0.50000 1.00000
  Se10 Se 0.25000 0.75000 0.50000 1.00000
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