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Cs2U(TlTe2)3

Alexandria ALEX

Alex-ID: agm004645751 · Space group: C2/m (#12)

Basic Information

Formula
Cs2U(TlTe2)3
Alex-ID
agm004645751
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
543.72
ų
Cell a
9.4923
Å
Cell b
9.4923
Å
Cell c
7.9694
Å
α angle
100.80
°
β angle
100.80
°
γ angle
124.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2U(TlTe2)3
Cs
2.00 · 16.7%
U
1.00 · 8.3%
Tl
3.00 · 25.0%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0519
eV/atom
Formation energy
-0.5663
eV/atom
Corrected total energy
-45.7454
eV
Raw total energy
-45.7454
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.7228
Total magnetisation
0.0032
μB

Additional Information

Prototype ID

AB2C3D6_242_spg12

Decomposition

CsU(TlTe2)2 Cs2Te3 Tl2Te

Computed at

2022-06-30 09:00:41.457690

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: agm004645751).

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 agm004645751
data_agm004645751
_cell_length_a     9.49228
_cell_length_b     9.49228
_cell_length_c     7.96942
_cell_angle_alpha  100.79974
_cell_angle_beta   100.79974
_cell_angle_gamma  124.25953
_cell_volume       543.72100
_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
  Cs1 Cs 0.32214 0.67786 0.00000 1.00000
  Cs2 Cs 0.67786 0.32214 0.00000 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.12943 0.87057 0.50000 1.00000
  Tl2 Tl 0.87057 0.12943 0.50000 1.00000
  Tl3 Tl 0.50000 0.50000 0.50000 1.00000
  Te1 Te 0.91376 0.66425 0.76454 1.00000
  Te2 Te 0.78748 0.78748 0.20954 1.00000
  Te3 Te 0.08624 0.33575 0.23546 1.00000
  Te4 Te 0.66425 0.91376 0.76454 1.00000
  Te5 Te 0.21252 0.21252 0.79046 1.00000
  Te6 Te 0.33575 0.08624 0.23546 1.00000
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