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KRb3(TlI3)2

Alexandria ALEX

Alex-ID: agm025536596 · Space group: C2/m (#12)

Basic Information

Formula
KRb3(TlI3)2
Alex-ID
agm025536596
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
583.17
ų
Cell a
11.5436
Å
Cell b
11.5436
Å
Cell c
10.3385
Å
α angle
76.97
°
β angle
103.03
°
γ angle
154.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KRb3(TlI3)2
K
1.00 · 8.3%
Rb
3.00 · 25.0%
Tl
2.00 · 16.7%
I
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0050
eV/atom
Formation energy
-1.2143
eV/atom
Corrected total energy
-32.6103
eV
Raw total energy
-32.6103
eV

Electronic Structure

Indirect band gap
3.3894
eV
Direct band gap
3.4182
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_598_spg1

Decomposition

KTlI2 RbI TlI

Computed at

2025-01-15 00:42:47

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: agm025536596).

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 agm025536596
data_agm025536596
_cell_length_a     11.54365
_cell_length_b     11.54365
_cell_length_c     10.33854
_cell_angle_alpha  76.96641
_cell_angle_beta   103.03359
_cell_angle_gamma  154.20789
_cell_volume       583.17080
_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 0.50000 0.50000 0.50000 1.00000
  Rb1 Rb 0.50000 0.50000 0.00000 1.00000
  Rb2 Rb 0.83309 0.16691 0.66774 1.00000
  Rb3 Rb 0.16691 0.83309 0.33226 1.00000
  Tl1 Tl 0.83305 0.16695 0.16692 1.00000
  Tl2 Tl 0.16695 0.83305 0.83308 1.00000
  I1 I 0.33573 0.66427 0.41054 1.00000
  I2 I 0.66898 0.33102 0.07629 1.00000
  I3 I 0.66427 0.33573 0.58946 1.00000
  I4 I 0.00305 0.99695 0.74405 1.00000
  I5 I 0.99695 0.00305 0.25595 1.00000
  I6 I 0.33102 0.66898 0.92371 1.00000
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