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TaTl2(IBr2)2

Alexandria ALEX

Alex-ID: agm004565335 · Space group: C2/m (#12)

Basic Information

Formula
TaTl2(IBr2)2
Alex-ID
agm004565335
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
330.01
ų
Cell a
7.5195
Å
Cell b
7.8466
Å
Cell c
7.8466
Å
α angle
57.16
°
β angle
62.30
°
γ angle
62.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TaTl2(IBr2)2
Ta
1.00 · 11.1%
Tl
2.00 · 22.2%
I
2.00 · 22.2%
Br
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0579
eV/atom
Formation energy
-0.7404
eV/atom
Corrected total energy
-33.0408
eV
Raw total energy
-33.0408
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
5.0947
Total magnetisation
1.0039
μB

Additional Information

Prototype ID

AB2C2D4_166_spg139

Decomposition

Ta2Br5 TaBr5 TlI

Computed at

2022-06-19 11:11:45.964294

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: agm004565335).

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 agm004565335
data_agm004565335
_cell_length_a     7.51949
_cell_length_b     7.84660
_cell_length_c     7.84660
_cell_angle_alpha  57.16304
_cell_angle_beta   62.29590
_cell_angle_gamma  62.29590
_cell_volume       330.00633
_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
  Ta1 Ta 0.50000 0.00000 0.00000 1.00000
  Tl1 Tl 0.30638 0.74756 0.74756 1.00000
  Tl2 Tl 0.69362 0.25244 0.25244 1.00000
  I1 I 0.19392 0.23613 0.23613 1.00000
  I2 I 0.80608 0.76387 0.76387 1.00000
  Br1 Br 0.29631 0.72463 0.20738 1.00000
  Br2 Br 0.70369 0.79262 0.27537 1.00000
  Br3 Br 0.70369 0.27537 0.79262 1.00000
  Br4 Br 0.29631 0.20738 0.72463 1.00000
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