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TlI

Alexandria ALEX

Alex-ID: agm070902229 · Space group: P4_332 (#212)

Basic Information

Formula
TlI
Alex-ID
agm070902229
Elements
2
Sites
8
Space group
P4_332 (#212)
Crystal system
cubic
Volume
841.49
ų
Cell a
9.4409
Å
Cell b
9.4409
Å
Cell c
9.4409
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlI
Tl
4.00 · 50.0%
I
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2007
eV/atom
Formation energy
-0.4649
eV/atom
Corrected total energy
-19.3844
eV
Raw total energy
-19.3844
eV

Electronic Structure

Indirect band gap
2.5314
eV
Direct band gap
2.5478
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_543_spg57

Decomposition

TlI

Computed at

2024-08-06 22:12:01.516213

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: agm070902229).

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 agm070902229
data_agm070902229
_cell_length_a     9.44095
_cell_length_b     9.44095
_cell_length_c     9.44095
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       841.48517
_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 0.12500 0.12500 0.12500 1.00000
  Tl2 Tl 0.37500 0.87500 0.62500 1.00000
  Tl3 Tl 0.87500 0.62500 0.37500 1.00000
  Tl4 Tl 0.62500 0.37500 0.87500 1.00000
  I1 I 0.62500 0.62500 0.62500 1.00000
  I2 I 0.87500 0.37500 0.12500 1.00000
  I3 I 0.37500 0.12500 0.87500 1.00000
  I4 I 0.12500 0.87500 0.37500 1.00000
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