Navigation

HEAS Data Platform · Materials Science Database

Th2U2Te2Se5

Alexandria ALEX

Alex-ID: agm004487488 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Th2U2Te2Se5
Alex-ID
agm004487488
Elements
4
Sites
11
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
391.89
ų
Cell a
5.4931
Å
Cell b
5.4931
Å
Cell c
13.5559
Å
α angle
101.69
°
β angle
101.69
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2U2Te2Se5
Th
2.00 · 18.2%
U
2.00 · 18.2%
Te
2.00 · 18.2%
Se
5.00 · 45.5%

Energy & Stability

Energy above hull
0.3286
eV/atom
Formation energy
-1.0424
eV/atom
Corrected total energy
-72.6238
eV
Raw total energy
-72.6238
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
15.0158
Total magnetisation
4.9371
μB

Additional Information

Prototype ID

A2B2C2D5_17_spg139

Decomposition

U2Se3 ThTeSe

Computed at

2022-06-17 09:58:03.412378

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: agm004487488).

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 agm004487488
data_agm004487488
_cell_length_a     5.49309
_cell_length_b     5.49309
_cell_length_c     13.55589
_cell_angle_alpha  101.68957
_cell_angle_beta   101.68957
_cell_angle_gamma  90.00000
_cell_volume       391.88505
_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
  Th1 Th 0.33783 0.33783 0.67565 1.00000
  Th2 Th 0.66217 0.66217 0.32435 1.00000
  U1 U 0.10424 0.10424 0.20848 1.00000
  U2 U 0.89576 0.89576 0.79152 1.00000
  Te1 Te 0.22056 0.22056 0.44112 1.00000
  Te2 Te 0.77944 0.77944 0.55888 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  Se2 Se 0.61364 0.11364 0.22729 1.00000
  Se3 Se 0.88636 0.38636 0.77271 1.00000
  Se4 Se 0.11364 0.61364 0.22729 1.00000
  Se5 Se 0.38636 0.88636 0.77271 1.00000
Get direct link