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U3(TlTe3)2

Alexandria ALEX

Alex-ID: agm005604065 · Space group: C2/m (#12)

Basic Information

Formula
U3(TlTe3)2
Alex-ID
agm005604065
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
413.03
ų
Cell a
7.5356
Å
Cell b
7.5357
Å
Cell c
8.7683
Å
α angle
81.74
°
β angle
73.31
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U3(TlTe3)2
U
3.00 · 27.3%
Tl
2.00 · 18.2%
Te
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5671
eV/atom
Corrected total energy
-63.6858
eV
Raw total energy
-63.6858
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
15.7914
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

A2B3C6_239_spg12

Decomposition

U3(TlTe3)2

Computed at

2023-06-13 00:59:15.198055

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: agm005604065).

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 agm005604065
data_agm005604065
_cell_length_a     7.53560
_cell_length_b     7.53565
_cell_length_c     8.76826
_cell_angle_alpha  81.74250
_cell_angle_beta   73.30682
_cell_angle_gamma  60.00025
_cell_volume       413.03258
_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 0.00000 0.00000 0.00000 1.00000
  U2 U 0.33231 0.33538 1.00000 1.00000
  U3 U 0.66769 0.66462 0.00000 1.00000
  Tl1 Tl 0.16631 0.66738 0.50000 1.00000
  Tl2 Tl 0.83369 0.33262 0.50000 1.00000
  Te1 Te 0.40560 0.66871 0.78376 1.00000
  Te2 Te 0.73654 1.00000 0.78490 1.00000
  Te3 Te 0.07431 0.33129 0.78376 1.00000
  Te4 Te 0.26346 0.00000 0.21510 1.00000
  Te5 Te 0.59440 0.33129 0.21624 1.00000
  Te6 Te 0.92569 0.66871 0.21624 1.00000
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