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KVRhCl6

Alexandria ALEX

Alex-ID: agm005100303 · Space group: P312 (#149)

Basic Information

Formula
KVRhCl6
Alex-ID
agm005100303
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
242.69
ų
Cell a
6.2994
Å
Cell b
6.2997
Å
Cell c
7.0614
Å
α angle
90.00
°
β angle
90.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KVRhCl6
K
1.00 · 11.1%
V
1.00 · 11.1%
Rh
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0551
eV/atom
Formation energy
-1.5178
eV/atom
Corrected total energy
-38.7554
eV
Raw total energy
-38.7554
eV

Electronic Structure

Indirect band gap
0.3390
eV
Direct band gap
0.3913
eV
DOS at Fermi level
1.4340
Total magnetisation
3.0157
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

K3V2Cl9 VCl3 Rh RhCl3

Computed at

2022-08-14 01:02:30.516586

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: agm005100303).

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 agm005100303
data_agm005100303
_cell_length_a     6.29936
_cell_length_b     6.29974
_cell_length_c     7.06144
_cell_angle_alpha  90.00151
_cell_angle_beta   90.00019
_cell_angle_gamma  60.00089
_cell_volume       242.68719
_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 0.99998 0.00000 0.00000 1.00000
  V1 V 0.66663 0.66671 0.49994 1.00000
  Rh1 Rh 0.33331 0.33333 0.49999 1.00000
  Cl1 Cl 0.00353 0.36124 0.30937 1.00000
  Cl2 Cl 0.36123 0.00356 0.69062 1.00000
  Cl3 Cl 0.63513 0.36130 0.69062 1.00000
  Cl4 Cl 0.00351 0.63521 0.69061 1.00000
  Cl5 Cl 0.36124 0.63519 0.30937 1.00000
  Cl6 Cl 0.63521 0.00352 0.30938 1.00000
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