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KRb(TlCl2)2

Alexandria ALEX

Alex-ID: agm004781663 · Space group: P2/m (#10)

Basic Information

Formula
KRb(TlCl2)2
Alex-ID
agm004781663
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
277.78
ų
Cell a
4.6170
Å
Cell b
7.9858
Å
Cell c
7.9924
Å
α angle
70.50
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KRb(TlCl2)2
K
1.00 · 12.5%
Rb
1.00 · 12.5%
Tl
2.00 · 25.0%
Cl
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0075
eV/atom
Formation energy
-1.7774
eV/atom
Corrected total energy
-26.0368
eV
Raw total energy
-26.0368
eV

Electronic Structure

Indirect band gap
3.6088
eV
Direct band gap
3.6184
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

KRb(TlCl2)2

Computed at

2022-07-13 13:22:12.398618

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: agm004781663).

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 agm004781663
data_agm004781663
_cell_length_a     4.61702
_cell_length_b     7.98583
_cell_length_c     7.99241
_cell_angle_alpha  70.49565
_cell_angle_beta   89.99972
_cell_angle_gamma  89.99968
_cell_volume       277.77571
_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 0.00000 0.49999 0.50000 1.00000
  Rb1 Rb 0.50000 0.50000 1.00000 1.00000
  Tl1 Tl 0.00000 0.00000 1.00000 1.00000
  Tl2 Tl 0.50000 0.00000 0.50000 1.00000
  Cl1 Cl 0.00000 0.75008 0.74306 1.00000
  Cl2 Cl 1.00000 0.24992 0.25694 1.00000
  Cl3 Cl 0.50000 0.74568 0.25766 1.00000
  Cl4 Cl 0.50000 0.25432 0.74234 1.00000
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