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U5As3Se2

Alexandria ALEX

Alex-ID: agm005246530 · Space group: I4/m (#87)

Alexandria Database API

Basic Information

Formula
U5As3Se2
Alex-ID
agm005246530
Elements
3
Sites
20
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
436.80
ų
Cell a
8.6268
Å
Cell b
8.6268
Å
Cell c
8.6268
Å
α angle
99.59
°
β angle
99.59
°
γ angle
131.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U5As3Se2
U
10.00 · 50.0%
As
6.00 · 30.0%
Se
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1531
eV/atom
Formation energy
-0.6949
eV/atom
Corrected total energy
-168.6402
eV
Raw total energy
-168.6402
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
40.2985
Total magnetisation
31.5382
μB

Additional Information

Prototype ID

A2B3C5_339_spg2

Decomposition

U4As3Se U2Se3 U2Se

Computed at

2023-05-08 00:09:24.643858

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: agm005246530).

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 agm005246530
data_agm005246530
_cell_length_a     8.62684
_cell_length_b     8.62684
_cell_length_c     8.62684
_cell_angle_alpha  99.59045
_cell_angle_beta   99.59045
_cell_angle_gamma  131.81989
_cell_volume       436.79757
_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 0.15307 0.05417 0.70266 1.00000
  U2 U 0.25000 0.75000 0.50000 1.00000
  U3 U 0.54960 0.84693 0.90110 1.00000
  U4 U 0.35151 0.45040 0.29734 1.00000
  U5 U 0.45040 0.15307 0.09890 1.00000
  U6 U 0.64849 0.54960 0.70266 1.00000
  U7 U 0.75000 0.25000 0.50000 1.00000
  U8 U 0.84693 0.94583 0.29734 1.00000
  U9 U 0.94583 0.64849 0.09890 1.00000
  U10 U 0.05417 0.35151 0.90110 1.00000
  As1 As 0.60045 0.19883 0.79928 1.00000
  As2 As 0.19883 0.39955 0.59838 1.00000
  As3 As 0.39955 0.80117 0.20072 1.00000
  As4 As 0.50000 0.50000 0.00000 1.00000
  As5 As 0.80117 0.60045 0.40162 1.00000
  As6 As 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.29994 0.10022 0.40016 1.00000
  Se2 Se 0.10022 0.70006 0.80028 1.00000
  Se3 Se 0.70006 0.89978 0.59984 1.00000
  Se4 Se 0.89978 0.29994 0.19972 1.00000
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