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U3(TlTe4)2

Alexandria ALEX

Alex-ID: agm005641502 · Space group: Cmmm (#65)

Basic Information

Formula
U3(TlTe4)2
Alex-ID
agm005641502
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
458.46
ų
Cell a
5.2676
Å
Cell b
10.5012
Å
Cell c
9.8101
Å
α angle
122.34
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U3(TlTe4)2
U
3.00 · 23.1%
Tl
2.00 · 15.4%
Te
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0881
eV/atom
Formation energy
-0.4645
eV/atom
Corrected total energy
-69.7690
eV
Raw total energy
-69.7690
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
10.8424
Total magnetisation
4.4609
μB

Additional Information

Prototype ID

A2B3C8_146_spg65

Decomposition

UTl2Te3 UTe3 UTe2

Computed at

2023-06-16 15:17:47.828322

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: agm005641502).

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 agm005641502
data_agm005641502
_cell_length_a     5.26758
_cell_length_b     10.50122
_cell_length_c     9.81011
_cell_angle_alpha  122.34377
_cell_angle_beta   89.99968
_cell_angle_gamma  90.00001
_cell_volume       458.46462
_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 0.00000 1.00000
  U2 U 1.00000 0.27414 0.99990 1.00000
  U3 U 0.00000 0.72586 0.00010 1.00000
  Tl1 Tl 0.49999 0.25692 0.51367 1.00000
  Tl2 Tl 0.50001 0.74308 0.48633 1.00000
  Te1 Te 0.00000 0.61464 0.22942 1.00000
  Te2 Te 1.00000 0.38536 0.77058 1.00000
  Te3 Te 1.00000 0.10218 0.20430 1.00000
  Te4 Te 0.00000 0.89782 0.79570 1.00000
  Te5 Te 0.50000 0.65158 0.78705 1.00000
  Te6 Te 0.50000 0.13525 0.78680 1.00000
  Te7 Te 0.50000 0.86475 0.21320 1.00000
  Te8 Te 0.50000 0.34842 0.21295 1.00000
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