Navigation

HEAS Data Platform · Materials Science Database

U2Se3

Alexandria ALEX

Alex-ID: agm002239596 · Space group: C2/m (#12)

Basic Information

Formula
U2Se3
Alex-ID
agm002239596
Elements
2
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
283.79
ų
Cell a
7.0904
Å
Cell b
7.0043
Å
Cell c
6.9842
Å
α angle
60.09
°
β angle
70.71
°
γ angle
80.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2Se3
U
4.00 · 40.0%
Se
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0603
eV/atom
Formation energy
-1.1133
eV/atom
Corrected total energy
-77.2293
eV
Raw total energy
-77.2293
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0200
eV
DOS at Fermi level
16.1852
Total magnetisation
11.7674
μB

Additional Information

Prototype ID

A2B3_27_spg8

Decomposition

U2Se3

Computed at

2018-07-14 00:08:52

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: agm002239596).

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 agm002239596
data_agm002239596
_cell_length_a     7.09040
_cell_length_b     7.00432
_cell_length_c     6.98422
_cell_angle_alpha  60.09434
_cell_angle_beta   70.70911
_cell_angle_gamma  80.51920
_cell_volume       283.79336
_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 0.99822 0.99534 0.00231 1.00000
  U2 U 0.99822 0.66782 0.66607 1.00000
  U3 U 0.99822 0.33159 0.33419 1.00000
  U4 U 0.49822 0.33157 0.83420 1.00000
  Se1 Se 0.25215 0.99715 0.25060 1.00000
  Se2 Se 0.25215 0.66603 0.91614 1.00000
  Se3 Se 0.25177 0.33160 0.58203 1.00000
  Se4 Se 0.74429 0.66604 0.41778 1.00000
  Se5 Se 0.74467 0.33158 0.08634 1.00000
  Se6 Se 0.74429 0.99715 0.75223 1.00000
Get direct link