Navigation

HEAS Data Platform · Materials Science Database

U2TeSe3

Alexandria ALEX

Alex-ID: agm005680044 · Space group: C2/c (#15)

Basic Information

Formula
U2TeSe3
Alex-ID
agm005680044
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
306.16
ų
Cell a
5.7491
Å
Cell b
7.4799
Å
Cell c
8.0636
Å
α angle
105.65
°
β angle
90.00
°
γ angle
112.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2TeSe3
U
4.00 · 33.3%
Te
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.0258
eV/atom
Corrected total energy
-84.6892
eV
Raw total energy
-84.6892
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
27.7951
Total magnetisation
10.3016
μB

Additional Information

Prototype ID

AB2C3_853_spg15

Decomposition

U2TeSe3

Computed at

2023-08-24 21:32:58.948366

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: agm005680044).

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 agm005680044
data_agm005680044
_cell_length_a     5.74912
_cell_length_b     7.47990
_cell_length_c     8.06363
_cell_angle_alpha  105.64810
_cell_angle_beta   90.00002
_cell_angle_gamma  112.60106
_cell_volume       306.16125
_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 0.35641 0.71589 0.42904 1.00000
  U2 U 0.35947 0.71589 0.92904 1.00000
  U3 U 0.64053 0.28411 0.07096 1.00000
  U4 U 0.64359 0.28411 0.57096 1.00000
  Te1 Te 0.22370 0.00000 0.25000 1.00000
  Te2 Te 0.77630 1.00000 0.75000 1.00000
  Se1 Se 0.27473 0.00000 0.75000 1.00000
  Se2 Se 0.72527 1.00000 0.25000 1.00000
  Se3 Se 0.79705 0.59238 0.89809 1.00000
  Se4 Se 0.20467 0.40762 0.60191 1.00000
  Se5 Se 0.79533 0.59238 0.39809 1.00000
  Se6 Se 0.20295 0.40762 0.10191 1.00000
Get direct link