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K2CuMoCl6

Alexandria ALEX

Alex-ID: agm005274656 · Space group: Fm-3m (#225)

Basic Information

Formula
K2CuMoCl6
Alex-ID
agm005274656
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
248.62
ų
Cell a
7.0581
Å
Cell b
7.0581
Å
Cell c
7.0581
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2CuMoCl6
K
2.00 · 20.0%
Cu
1.00 · 10.0%
Mo
1.00 · 10.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0890
eV/atom
Formation energy
-1.5221
eV/atom
Corrected total energy
-39.9396
eV
Raw total energy
-39.9396
eV

Electronic Structure

Indirect band gap
0.9326
eV
Direct band gap
0.9385
eV
DOS at Fermi level
-0.0792
Total magnetisation
2.9599
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

K2MoCl6 Cu

Computed at

2023-04-21 05:00:08.092488

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: agm005274656).

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 agm005274656
data_agm005274656
_cell_length_a     7.05806
_cell_length_b     7.05806
_cell_length_c     7.05806
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       248.62334
_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 0.75000 0.75000 0.75000 1.00000
  K2 K 0.25000 0.25000 0.25000 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.75246 0.24754 0.24754 1.00000
  Cl2 Cl 0.24754 0.24754 0.75246 1.00000
  Cl3 Cl 0.24754 0.75246 0.75246 1.00000
  Cl4 Cl 0.24754 0.75246 0.24754 1.00000
  Cl5 Cl 0.75246 0.24754 0.75246 1.00000
  Cl6 Cl 0.75246 0.75246 0.24754 1.00000
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