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K3MoCl8

Alexandria ALEX

Alex-ID: agm005997529 · Space group: C222 (#21)

Basic Information

Formula
K3MoCl8
Alex-ID
agm005997529
Elements
3
Sites
12
Space group
C222 (#21)
Crystal system
orthorhombic
Volume
506.42
ų
Cell a
7.8902
Å
Cell b
7.8902
Å
Cell c
8.9713
Å
α angle
90.00
°
β angle
90.00
°
γ angle
114.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3MoCl8
K
3.00 · 25.0%
Mo
1.00 · 8.3%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0789
eV/atom
Formation energy
-1.7088
eV/atom
Corrected total energy
-44.6744
eV
Raw total energy
-44.6744
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
11.2909
Total magnetisation
0.9378
μB

Additional Information

Prototype ID

AB3C8_206_spg21

Decomposition

KMoCl6 KCl

Computed at

2023-09-07 22:49:11.504955

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: agm005997529).

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 agm005997529
data_agm005997529
_cell_length_a     7.89023
_cell_length_b     7.89023
_cell_length_c     8.97133
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  114.94341
_cell_volume       506.42070
_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 0.00000 0.50000 0.23038 1.00000
  K2 K 0.50000 0.50000 0.00000 1.00000
  K3 K 0.50000 0.00000 0.76962 1.00000
  Mo1 Mo 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.67743 0.32257 0.50000 1.00000
  Cl2 Cl 0.72433 0.27567 0.00000 1.00000
  Cl3 Cl 0.69433 0.70182 0.68511 1.00000
  Cl4 Cl 0.70182 0.69433 0.31489 1.00000
  Cl5 Cl 0.29818 0.30567 0.31489 1.00000
  Cl6 Cl 0.30567 0.29818 0.68511 1.00000
  Cl7 Cl 0.27567 0.72433 0.00000 1.00000
  Cl8 Cl 0.32257 0.67743 0.50000 1.00000
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