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HEAS Data Platform · Materials Science Database

UTl3I7

Alexandria ALEX

Alex-ID: agm005959629 · Space group: Cm (#8)

Basic Information

Formula
UTl3I7
Alex-ID
agm005959629
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
537.54
ų
Cell a
8.2692
Å
Cell b
8.2692
Å
Cell c
9.2039
Å
α angle
67.60
°
β angle
67.60
°
γ angle
79.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UTl3I7
U
1.00 · 9.1%
Tl
3.00 · 27.3%
I
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0481
eV/atom
Formation energy
-0.7036
eV/atom
Corrected total energy
-36.9776
eV
Raw total energy
-36.9775
eV

Electronic Structure

Indirect band gap
0.0139
eV
Direct band gap
0.0265
eV
DOS at Fermi level
9.9967
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB3C7_208_spg8

Decomposition

U(TlI3)2 TlI

Computed at

2023-08-12 00:59:38.646100

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: agm005959629).

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 agm005959629
data_agm005959629
_cell_length_a     8.26920
_cell_length_b     8.26920
_cell_length_c     9.20394
_cell_angle_alpha  67.60334
_cell_angle_beta   67.60334
_cell_angle_gamma  79.61267
_cell_volume       537.54070
_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 0.94153 0.94153 0.03714 1.00000
  Tl1 Tl 0.82265 0.25782 0.46287 1.00000
  Tl2 Tl 0.52608 0.52608 0.99460 1.00000
  Tl3 Tl 0.25782 0.82265 0.46287 1.00000
  I1 I 0.13863 0.13863 0.14760 1.00000
  I2 I 0.62302 0.09930 0.26807 1.00000
  I3 I 0.91652 0.30879 0.78874 1.00000
  I4 I 0.09930 0.62302 0.26807 1.00000
  I5 I 0.64240 0.64240 0.25171 1.00000
  I6 I 0.30879 0.91652 0.78874 1.00000
  I7 I 0.84826 0.84826 0.77959 1.00000
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