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TlIn(GeI4)2

Alexandria ALEX

Alex-ID: agm004898564 · Space group: P-1 (#2)

Basic Information

Formula
TlIn(GeI4)2
Alex-ID
agm004898564
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
553.95
ų
Cell a
8.2290
Å
Cell b
7.0970
Å
Cell c
9.6427
Å
α angle
91.85
°
β angle
82.08
°
γ angle
83.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlIn(GeI4)2
Tl
1.00 · 8.3%
In
1.00 · 8.3%
Ge
2.00 · 16.7%
I
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0852
eV/atom
Formation energy
-0.3592
eV/atom
Corrected total energy
-31.0823
eV
Raw total energy
-31.0823
eV

Electronic Structure

Indirect band gap
1.3453
eV
Direct band gap
1.3453
eV
DOS at Fermi level
-0.0010
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_506_spg2

Decomposition

TlInI4 GeI2

Computed at

2023-01-01 22:26:04.882763

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: agm004898564).

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 agm004898564
data_agm004898564
_cell_length_a     8.22904
_cell_length_b     7.09701
_cell_length_c     9.64274
_cell_angle_alpha  91.85005
_cell_angle_beta   82.07836
_cell_angle_gamma  83.86151
_cell_volume       553.94700
_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 0.00000 0.00000 0.50000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.40185 0.45562 0.73155 1.00000
  Ge2 Ge 0.59815 0.54438 0.26845 1.00000
  I1 I 0.17942 0.77864 0.18175 1.00000
  I2 I 0.68856 0.81601 0.07468 1.00000
  I3 I 0.89834 0.30851 0.24198 1.00000
  I4 I 0.82058 0.22136 0.81825 1.00000
  I5 I 0.31144 0.18399 0.92532 1.00000
  I6 I 0.10166 0.69149 0.75802 1.00000
  I7 I 0.65040 0.72221 0.50788 1.00000
  I8 I 0.34960 0.27779 0.49212 1.00000
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