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K5(MoCl6)2

Alexandria ALEX

Alex-ID: agm005658286 · Space group: C2/m (#12)

Basic Information

Formula
K5(MoCl6)2
Alex-ID
agm005658286
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
626.38
ų
Cell a
7.5536
Å
Cell b
9.4600
Å
Cell c
10.0888
Å
α angle
107.02
°
β angle
90.00
°
γ angle
113.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5(MoCl6)2
K
5.00 · 26.3%
Mo
2.00 · 10.5%
Cl
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1155
eV/atom
Formation energy
-1.7361
eV/atom
Corrected total energy
-75.2051
eV
Raw total energy
-75.2051
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0229
eV
DOS at Fermi level
16.1866
Total magnetisation
5.2126
μB

Additional Information

Prototype ID

A2B5C12_285_spg12

Decomposition

K2MoCl6 KMo3Cl7 KCl

Computed at

2023-06-23 04:21:28.748309

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: agm005658286).

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 agm005658286
data_agm005658286
_cell_length_a     7.55355
_cell_length_b     9.45998
_cell_length_c     10.08881
_cell_angle_alpha  107.01834
_cell_angle_beta   90.00000
_cell_angle_gamma  113.53049
_cell_volume       626.38383
_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 0.29182 0.58364 0.61328 1.00000
  K2 K 0.31074 0.62147 0.18354 1.00000
  K3 K 0.00000 0.00000 0.50000 1.00000
  K4 K 0.68926 0.37853 0.81646 1.00000
  K5 K 0.70818 0.41636 0.38672 1.00000
  Mo1 Mo 0.75042 0.00000 0.00000 1.00000
  Mo2 Mo 0.24958 0.00000 0.00000 1.00000
  Cl1 Cl 0.00764 0.01529 0.16326 1.00000
  Cl2 Cl 0.11078 0.71050 0.93776 1.00000
  Cl3 Cl 0.59972 0.71050 0.93776 1.00000
  Cl4 Cl 0.10241 0.70611 0.42555 1.00000
  Cl5 Cl 0.60370 0.70611 0.42555 1.00000
  Cl6 Cl 0.49295 0.98590 0.83399 1.00000
  Cl7 Cl 0.50705 0.01410 0.16601 1.00000
  Cl8 Cl 0.89759 0.29389 0.57445 1.00000
  Cl9 Cl 0.39630 0.29389 0.57445 1.00000
  Cl10 Cl 0.88922 0.28950 0.06224 1.00000
  Cl11 Cl 0.40028 0.28950 0.06224 1.00000
  Cl12 Cl 0.99236 0.98471 0.83674 1.00000
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