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U3(TlTe2)4

Alexandria ALEX

Alex-ID: agm005706245 · Space group: R-3m (#166)

Basic Information

Formula
U3(TlTe2)4
Alex-ID
agm005706245
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
616.49
ų
Cell a
9.0903
Å
Cell b
9.0903
Å
Cell c
10.0875
Å
α angle
63.22
°
β angle
63.22
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U3(TlTe2)4
U
3.00 · 20.0%
Tl
4.00 · 26.7%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0561
eV/atom
Formation energy
-0.4854
eV/atom
Corrected total energy
-75.7444
eV
Raw total energy
-75.7444
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
14.9823
Total magnetisation
5.9949
μB

Additional Information

Prototype ID

A3B4C8_7_spg166

Decomposition

UTl2Te3 UTe2

Computed at

2023-06-29 19:19:55.504686

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: agm005706245).

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 agm005706245
data_agm005706245
_cell_length_a     9.09031
_cell_length_b     9.09031
_cell_length_c     10.08745
_cell_angle_alpha  63.21932
_cell_angle_beta   63.21933
_cell_angle_gamma  60.00003
_cell_volume       616.48892
_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 0.50000 0.00000 0.50000 1.00000
  U2 U 0.00000 0.00000 0.50000 1.00000
  U3 U 0.00000 0.50000 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Tl2 Tl 0.36289 0.36289 0.91133 1.00000
  Tl3 Tl 0.50000 0.50000 0.50000 1.00000
  Tl4 Tl 0.63711 0.63711 0.08867 1.00000
  Te1 Te 0.23008 0.23008 0.30975 1.00000
  Te2 Te 0.20474 0.74975 0.29576 1.00000
  Te3 Te 0.74975 0.74975 0.29576 1.00000
  Te4 Te 0.74975 0.20474 0.29576 1.00000
  Te5 Te 0.76992 0.76992 0.69025 1.00000
  Te6 Te 0.79526 0.25025 0.70424 1.00000
  Te7 Te 0.25025 0.25025 0.70424 1.00000
  Te8 Te 0.25025 0.79526 0.70424 1.00000
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