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KTlGeI4

Alexandria ALEX

Alex-ID: agm005048836 · Space group: P2_1/m (#11)

Basic Information

Formula
KTlGeI4
Alex-ID
agm005048836
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
628.72
ų
Cell a
8.1585
Å
Cell b
8.0545
Å
Cell c
10.0283
Å
α angle
90.00
°
β angle
107.43
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KTlGeI4
K
2.00 · 14.3%
Tl
2.00 · 14.3%
Ge
2.00 · 14.3%
I
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0644
eV/atom
Formation energy
-0.6901
eV/atom
Corrected total energy
-38.2337
eV
Raw total energy
-38.2337
eV

Electronic Structure

Indirect band gap
2.2035
eV
Direct band gap
2.3637
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_43_spg11

Decomposition

KTlI2 GeI2

Computed at

2022-07-15 11:19:20.469841

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: agm005048836).

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 agm005048836
data_agm005048836
_cell_length_a     8.15846
_cell_length_b     8.05454
_cell_length_c     10.02834
_cell_angle_alpha  90.00000
_cell_angle_beta   107.43442
_cell_angle_gamma  90.00000
_cell_volume       628.71562
_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
  K1 K 0.75607 0.75000 0.43222 1.00000
  K2 K 0.24393 0.25000 0.56778 1.00000
  Tl1 Tl 0.73947 0.75000 0.93710 1.00000
  Tl2 Tl 0.26053 0.25000 0.06290 1.00000
  Ge1 Ge 0.24865 0.75000 0.31177 1.00000
  Ge2 Ge 0.75135 0.25000 0.68823 1.00000
  I1 I 0.99537 0.50437 0.74878 1.00000
  I2 I 0.00463 0.00437 0.25122 1.00000
  I3 I 0.00463 0.49563 0.25122 1.00000
  I4 I 0.99537 0.99563 0.74878 1.00000
  I5 I 0.41564 0.75000 0.09264 1.00000
  I6 I 0.58436 0.25000 0.90736 1.00000
  I7 I 0.43844 0.75000 0.62066 1.00000
  I8 I 0.56156 0.25000 0.37934 1.00000
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