Navigation

HEAS Data Platform · Materials Science Database

U2TlTe4

Alexandria ALEX

Alex-ID: agm003454160 · Space group: R-3m (#166)

Basic Information

Formula
U2TlTe4
Alex-ID
agm003454160
Elements
3
Sites
14
Space group
R-3m (#166)
Crystal system
trigonal
Volume
582.82
ų
Cell a
9.3276
Å
Cell b
9.4226
Å
Cell c
9.4282
Å
α angle
120.65
°
β angle
119.65
°
γ angle
90.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2TlTe4
U
4.00 · 28.6%
Tl
2.00 · 14.3%
Te
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1012
eV/atom
Formation energy
-0.4867
eV/atom
Corrected total energy
-81.8326
eV
Raw total energy
-81.8326
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
28.1827
Total magnetisation
-4.9383
μB

Additional Information

Prototype ID

AB2C4_6_spg74

Decomposition

U3(TlTe3)2 UTe2

Computed at

2022-02-20 08:46:05.751222

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: agm003454160).

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 agm003454160
data_agm003454160
_cell_length_a     9.32759
_cell_length_b     9.42260
_cell_length_c     9.42821
_cell_angle_alpha  120.64772
_cell_angle_beta   119.64978
_cell_angle_gamma  90.08417
_cell_volume       582.81532
_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 0.62501 0.37499 0.75000 1.00000
  U2 U 0.62501 0.87501 0.25001 1.00000
  U3 U 0.62501 0.37500 0.25000 1.00000
  U4 U 0.12499 0.37499 0.74999 1.00000
  Tl1 Tl 0.25205 0.74788 0.50372 1.00000
  Tl2 Tl 0.99795 0.00212 0.99628 1.00000
  Te1 Te 0.86064 0.13991 0.28093 1.00000
  Te2 Te 0.38935 0.61009 0.21907 1.00000
  Te3 Te 0.86086 0.57985 0.72096 1.00000
  Te4 Te 0.85858 0.14095 0.71771 1.00000
  Te5 Te 0.42018 0.13921 0.28078 1.00000
  Te6 Te 0.38913 0.17015 0.77904 1.00000
  Te7 Te 0.39142 0.60905 0.78228 1.00000
  Te8 Te 0.82982 0.61080 0.21922 1.00000
Get direct link