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U(TlTe)5

Alexandria ALEX

Alex-ID: agm003673577 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
U(TlTe)5
Alex-ID
agm003673577
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
440.97
ų
Cell a
6.5422
Å
Cell b
8.2847
Å
Cell c
9.5253
Å
α angle
109.78
°
β angle
90.00
°
γ angle
113.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U(TlTe)5
U
1.00 · 9.1%
Tl
5.00 · 45.5%
Te
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0390
eV/atom
Formation energy
-0.3665
eV/atom
Corrected total energy
-42.8589
eV
Raw total energy
-42.8589
eV

Electronic Structure

Indirect band gap
0.3474
eV
Direct band gap
0.3580
eV
DOS at Fermi level
1.6824
Total magnetisation
0.9888
μB

Additional Information

Prototype ID

AB5C5_40_spg12

Decomposition

UTl3Te4 Tl2Te

Computed at

2022-04-09 18:39:49.165105

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: agm003673577).

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 agm003673577
data_agm003673577
_cell_length_a     6.54223
_cell_length_b     8.28466
_cell_length_c     9.52527
_cell_angle_alpha  109.78037
_cell_angle_beta   90.00000
_cell_angle_gamma  113.25599
_cell_volume       440.97440
_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
  Tl1 Tl 0.69481 0.38963 0.30790 1.00000
  Tl2 Tl 0.66326 0.32653 0.81832 1.00000
  Tl3 Tl 0.00000 0.00000 0.50000 1.00000
  Tl4 Tl 0.33674 0.67347 0.18168 1.00000
  Tl5 Tl 0.30519 0.61037 0.69210 1.00000
  Te1 Te 0.84949 0.69899 0.12835 1.00000
  Te2 Te 0.85429 0.70859 0.69278 1.00000
  Te3 Te 0.50000 0.00000 0.00000 1.00000
  Te4 Te 0.14571 0.29141 0.30722 1.00000
  Te5 Te 0.15051 0.30101 0.87165 1.00000
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