Navigation

HEAS Data Platform · Materials Science Database

KMgRuCl6

Alexandria ALEX

Alex-ID: agm005086089 · Space group: P312 (#149)

Alexandria Database API

Basic Information

Formula
KMgRuCl6
Alex-ID
agm005086089
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
249.31
ų
Cell a
6.3802
Å
Cell b
6.3801
Å
Cell c
7.0723
Å
α angle
90.00
°
β angle
90.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KMgRuCl6
K
1.00 · 11.1%
Mg
1.00 · 11.1%
Ru
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0262
eV/atom
Formation energy
-1.6719
eV/atom
Corrected total energy
-34.5426
eV
Raw total energy
-34.5426
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.1997
Total magnetisation
1.0058
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

K3Ru2Cl9 MgCl2 RuCl3

Computed at

2022-12-16 20:05:28.339426

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: agm005086089).

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 agm005086089
data_agm005086089
_cell_length_a     6.38016
_cell_length_b     6.38014
_cell_length_c     7.07230
_cell_angle_alpha  90.00099
_cell_angle_beta   89.99885
_cell_angle_gamma  59.99739
_cell_volume       249.31129
_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 0.00001 0.99999 1.00000
  Mg1 Mg 0.33330 0.33334 0.49999 1.00000
  Ru1 Ru 0.66664 0.66667 0.49999 1.00000
  Cl1 Cl 0.98403 0.37425 0.30569 1.00000
  Cl2 Cl 0.37422 0.98407 0.69430 1.00000
  Cl3 Cl 0.64166 0.37427 0.69429 1.00000
  Cl4 Cl 0.98400 0.64172 0.69429 1.00000
  Cl5 Cl 0.37424 0.64170 0.30569 1.00000
  Cl6 Cl 0.64169 0.98404 0.30569 1.00000
Get direct link