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U2TlBr8

Alexandria ALEX

Alex-ID: agm005852425 · Space group: P-3m1 (#164)

Basic Information

Formula
U2TlBr8
Alex-ID
agm005852425
Elements
3
Sites
11
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
498.34
ų
Cell a
5.7745
Å
Cell b
9.9821
Å
Cell c
9.9830
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2TlBr8
U
2.00 · 18.2%
Tl
1.00 · 9.1%
Br
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1242
eV/atom
Formation energy
-1.1087
eV/atom
Corrected total energy
-50.5212
eV
Raw total energy
-50.5212
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
18.3458
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

AB2C8_139_spg164

Decomposition

UBr3 UBr4 U(TlBr3)2

Computed at

2023-09-25 00:55:34

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: agm005852425).

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 agm005852425
data_agm005852425
_cell_length_a     5.77445
_cell_length_b     9.98206
_cell_length_c     9.98304
_cell_angle_alpha  120.00002
_cell_angle_beta   90.00417
_cell_angle_gamma  90.00247
_cell_volume       498.33815
_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 0.24305 0.33335 0.66669 1.00000
  U2 U 0.75695 0.66665 0.33330 1.00000
  Tl1 Tl 0.00000 0.00000 0.99999 1.00000
  Br1 Br 0.24826 0.66665 0.33327 1.00000
  Br2 Br 0.75174 0.33335 0.66668 1.00000
  Br3 Br 0.74016 0.82299 0.17519 1.00000
  Br4 Br 0.25978 0.17523 0.35226 1.00000
  Br5 Br 0.25989 0.64780 0.82299 1.00000
  Br6 Br 0.25984 0.17702 0.82480 1.00000
  Br7 Br 0.74023 0.82476 0.64772 1.00000
  Br8 Br 0.74011 0.35220 0.17701 1.00000
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