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TlAg(IBr3)2

Alexandria ALEX

Alex-ID: agm004971908 · Space group: P-1 (#2)

Basic Information

Formula
TlAg(IBr3)2
Alex-ID
agm004971908
Elements
4
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
381.00
ų
Cell a
6.1418
Å
Cell b
9.4059
Å
Cell c
8.4540
Å
α angle
96.65
°
β angle
117.43
°
γ angle
110.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlAg(IBr3)2
Tl
1.00 · 10.0%
Ag
1.00 · 10.0%
I
2.00 · 20.0%
Br
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0500
eV/atom
Formation energy
-0.2324
eV/atom
Corrected total energy
-20.6791
eV
Raw total energy
-20.6791
eV

Electronic Structure

Indirect band gap
0.4079
eV
Direct band gap
0.6360
eV
DOS at Fermi level
-0.2382
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_625_spg2

Decomposition

TlAgBr4 IBr

Computed at

2022-07-21 16:04:16.501474

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: agm004971908).

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 agm004971908
data_agm004971908
_cell_length_a     6.14178
_cell_length_b     9.40590
_cell_length_c     8.45402
_cell_angle_alpha  96.65175
_cell_angle_beta   117.43392
_cell_angle_gamma  110.92870
_cell_volume       380.99692
_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
  Tl1 Tl 0.99645 0.49781 0.48013 1.00000
  Ag1 Ag 0.99677 0.99890 0.98085 1.00000
  I1 I 0.63032 0.67886 0.24383 1.00000
  I2 I 0.36216 0.31635 0.71657 1.00000
  Br1 Br 0.42051 0.78791 0.73453 1.00000
  Br2 Br 0.57420 0.20707 0.22560 1.00000
  Br3 Br 0.08847 0.89586 0.26409 1.00000
  Br4 Br 0.17644 0.45688 0.21858 1.00000
  Br5 Br 0.81678 0.53756 0.74183 1.00000
  Br6 Br 0.90348 0.10046 0.69651 1.00000
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