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K2TlRhF6

Alexandria ALEX

Alex-ID: agm016290656 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
K2TlRhF6
Alex-ID
agm016290656
Elements
4
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
367.87
ų
Cell a
6.2896
Å
Cell b
6.5212
Å
Cell c
10.8742
Å
α angle
90.00
°
β angle
124.43
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2TlRhF6
K
4.00 · 20.0%
Tl
2.00 · 10.0%
Rh
2.00 · 10.0%
F
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0060
eV/atom
Formation energy
-2.4376
eV/atom
Corrected total energy
-89.6427
eV
Raw total energy
-89.6426
eV

Electronic Structure

Indirect band gap
1.6655
eV
Direct band gap
1.7727
eV
DOS at Fermi level
0.0000
Total magnetisation
0.3537
μB

Additional Information

Prototype ID

ABC2D6_519_spg59

Decomposition

KTl2RhF6 K3RhF6

Computed at

2024-12-03 03:44:56

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: agm016290656).

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 agm016290656
data_agm016290656
_cell_length_a     6.28955
_cell_length_b     6.52115
_cell_length_c     10.87418
_cell_angle_alpha  90.00000
_cell_angle_beta   124.43016
_cell_angle_gamma  90.00000
_cell_volume       367.87278
_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 0.23133 0.94601 0.74947 1.00000
  K2 K 0.23133 0.55399 0.24947 1.00000
  K3 K 0.76867 0.05399 0.25053 1.00000
  K4 K 0.76867 0.44601 0.75053 1.00000
  Tl1 Tl 0.50000 0.00000 0.50000 1.00000
  Tl2 Tl 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.00000 0.50000 0.50000 1.00000
  F1 F 0.79430 0.67396 0.55197 1.00000
  F2 F 0.79430 0.82604 0.05197 1.00000
  F3 F 0.20570 0.32604 0.44803 1.00000
  F4 F 0.20570 0.17396 0.94803 1.00000
  F5 F 0.08979 0.74650 0.93008 1.00000
  F6 F 0.08979 0.75350 0.43008 1.00000
  F7 F 0.91021 0.25350 0.06992 1.00000
  F8 F 0.91021 0.24650 0.56992 1.00000
  F9 F 0.31901 0.54989 0.70756 1.00000
  F10 F 0.31901 0.95011 0.20756 1.00000
  F11 F 0.68099 0.45011 0.29244 1.00000
  F12 F 0.68099 0.04989 0.79244 1.00000
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