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ThTl2(IBr2)2

Alexandria ALEX

Alex-ID: agm004565375 · Space group: C2/m (#12)

Basic Information

Formula
ThTl2(IBr2)2
Alex-ID
agm004565375
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
390.57
ų
Cell a
8.1479
Å
Cell b
8.1788
Å
Cell c
8.1788
Å
α angle
57.92
°
β angle
62.17
°
γ angle
62.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThTl2(IBr2)2
Th
1.00 · 11.1%
Tl
2.00 · 22.2%
I
2.00 · 22.2%
Br
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0176
eV/atom
Formation energy
-1.2379
eV/atom
Corrected total energy
-33.0877
eV
Raw total energy
-33.0877
eV

Electronic Structure

Indirect band gap
3.3292
eV
Direct band gap
3.4055
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_3_spg139

Decomposition

Th(TlI3)2 Th(TlBr3)2

Computed at

2022-06-19 11:25:04.015653

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: agm004565375).

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 agm004565375
data_agm004565375
_cell_length_a     8.14792
_cell_length_b     8.17883
_cell_length_c     8.17883
_cell_angle_alpha  57.91888
_cell_angle_beta   62.16711
_cell_angle_gamma  62.16711
_cell_volume       390.56646
_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
  Th1 Th 0.50000 0.00000 0.00000 1.00000
  Tl1 Tl 0.29674 0.75214 0.75214 1.00000
  Tl2 Tl 0.70326 0.24786 0.24786 1.00000
  I1 I 0.14610 0.23980 0.23980 1.00000
  I2 I 0.85390 0.76020 0.76020 1.00000
  Br1 Br 0.32537 0.68712 0.18713 1.00000
  Br2 Br 0.67463 0.81287 0.31288 1.00000
  Br3 Br 0.67463 0.31288 0.81287 1.00000
  Br4 Br 0.32537 0.18713 0.68712 1.00000
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