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UTl2(IBr2)2

Alexandria ALEX

Alex-ID: agm087547596 · Space group: C2/m (#12)

Basic Information

Formula
UTl2(IBr2)2
Alex-ID
agm087547596
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
459.20
ų
Cell a
8.3535
Å
Cell b
8.3535
Å
Cell c
8.1826
Å
α angle
70.79
°
β angle
109.21
°
γ angle
73.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UTl2(IBr2)2
U
1.00 · 11.1%
Tl
2.00 · 22.2%
I
2.00 · 22.2%
Br
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0060
eV/atom
Formation energy
-1.0161
eV/atom
Corrected total energy
-34.9578
eV
Raw total energy
-34.9578
eV

Electronic Structure

Indirect band gap
0.1231
eV
Direct band gap
0.1382
eV
DOS at Fermi level
6.0873
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB2C2D4_88_spg2

Decomposition

U(TlBr3)2 U(TlI3)2

Computed at

2025-03-14 11:09:38

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: agm087547596).

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 agm087547596
data_agm087547596
_cell_length_a     8.35349
_cell_length_b     8.35349
_cell_length_c     8.18263
_cell_angle_alpha  70.79354
_cell_angle_beta   109.20646
_cell_angle_gamma  73.91068
_cell_volume       459.19992
_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 0.50000 0.00000 1.00000
  Tl1 Tl 0.31582 0.31582 0.50000 1.00000
  Tl2 Tl 0.68418 0.68418 0.50000 1.00000
  I1 I 0.28522 0.71478 0.15899 1.00000
  I2 I 0.71478 0.28522 0.84101 1.00000
  Br1 Br 0.46229 0.83257 0.73133 1.00000
  Br2 Br 0.53771 0.16743 0.26867 1.00000
  Br3 Br 0.83257 0.46229 0.26867 1.00000
  Br4 Br 0.16743 0.53771 0.73133 1.00000
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