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UTl(AgBr4)2

Alexandria ALEX

Alex-ID: agm004885201 · Space group: P-1 (#2)

Basic Information

Formula
UTl(AgBr4)2
Alex-ID
agm004885201
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
466.81
ų
Cell a
6.9287
Å
Cell b
7.7131
Å
Cell c
9.5386
Å
α angle
68.10
°
β angle
89.33
°
γ angle
98.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UTl(AgBr4)2
U
1.00 · 8.3%
Tl
1.00 · 8.3%
Ag
2.00 · 16.7%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0342
eV/atom
Formation energy
-0.8612
eV/atom
Corrected total energy
-43.0744
eV
Raw total energy
-43.0744
eV

Electronic Structure

Indirect band gap
0.5288
eV
Direct band gap
0.5712
eV
DOS at Fermi level
-0.5205
Total magnetisation
0.9765
μB

Additional Information

Prototype ID

ABC2D8_290_spg2

Decomposition

UTlBr6 AgBr

Computed at

2022-08-10 14:08:37.778478

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: agm004885201).

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 agm004885201
data_agm004885201
_cell_length_a     6.92871
_cell_length_b     7.71309
_cell_length_c     9.53862
_cell_angle_alpha  68.09860
_cell_angle_beta   89.32860
_cell_angle_gamma  98.30953
_cell_volume       466.80728
_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 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.50815 0.35823 0.66292 1.00000
  Ag2 Ag 0.49185 0.64177 0.33708 1.00000
  Br1 Br 0.11448 0.76741 0.26967 1.00000
  Br2 Br 0.65136 0.76599 0.04905 1.00000
  Br3 Br 0.85769 0.20067 0.14257 1.00000
  Br4 Br 0.88552 0.23258 0.73033 1.00000
  Br5 Br 0.34864 0.23401 0.95095 1.00000
  Br6 Br 0.14231 0.79933 0.85743 1.00000
  Br7 Br 0.56848 0.73921 0.57165 1.00000
  Br8 Br 0.43152 0.26079 0.42835 1.00000
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