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U3Tl3CoTe8

Alexandria ALEX

Alex-ID: agm004699136 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
U3Tl3CoTe8
Alex-ID
agm004699136
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
526.24
ų
Cell a
8.4351
Å
Cell b
8.4349
Å
Cell c
9.8294
Å
α angle
115.39
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U3Tl3CoTe8
U
3.00 · 20.0%
Tl
3.00 · 20.0%
Co
1.00 · 6.7%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1240
eV/atom
Formation energy
-0.3915
eV/atom
Corrected total energy
-79.0936
eV
Raw total energy
-79.0936
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
21.1282
Total magnetisation
7.8954
μB

Additional Information

Prototype ID

AB3C3D8_25_spg166

Decomposition

UTl2Te3 UTe2 Co CoTe2

Computed at

2023-02-08 10:36:39.564396

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: agm004699136).

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 agm004699136
data_agm004699136
_cell_length_a     8.43514
_cell_length_b     8.43495
_cell_length_c     9.82944
_cell_angle_alpha  115.38669
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00076
_cell_volume       526.23774
_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 0.50000 0.50000 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 0.00000 0.50000 0.00000 1.00000
  Tl3 Tl 0.50000 0.50000 0.00000 1.00000
  Co1 Co 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.25980 0.51961 0.27919 1.00000
  Te2 Te 0.74020 0.48039 0.72081 1.00000
  Te3 Te 0.78264 0.56527 0.30395 1.00000
  Te4 Te 0.21736 0.43473 0.69605 1.00000
  Te5 Te 0.78226 0.02139 0.30359 1.00000
  Te6 Te 0.21774 0.97861 0.69641 1.00000
  Te7 Te 0.23914 0.02139 0.30359 1.00000
  Te8 Te 0.76086 0.97861 0.69641 1.00000
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