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K2CuMoS4

Alexandria ALEX

Alex-ID: agm004766166 · Space group: I-4 (#82)

Basic Information

Formula
K2CuMoS4
Alex-ID
agm004766166
Elements
4
Sites
8
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
210.96
ų
Cell a
6.5544
Å
Cell b
6.5544
Å
Cell c
6.5544
Å
α angle
98.49
°
β angle
115.22
°
γ angle
115.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2CuMoS4
K
2.00 · 25.0%
Cu
1.00 · 12.5%
Mo
1.00 · 12.5%
S
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1081
eV/atom
Formation energy
-1.0804
eV/atom
Corrected total energy
-42.3480
eV
Raw total energy
-39.6942
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1178
eV
DOS at Fermi level
3.4153
Total magnetisation
0.8896
μB

Additional Information

Prototype ID

ABC2D4_415_spg82

Decomposition

K2MoS4 KCuS MoS2

Computed at

2023-01-30 18:17:26.784575

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: agm004766166).

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 agm004766166
data_agm004766166
_cell_length_a     6.55436
_cell_length_b     6.55436
_cell_length_c     6.55436
_cell_angle_alpha  98.49324
_cell_angle_beta   115.22370
_cell_angle_gamma  115.22370
_cell_volume       210.95946
_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 0.50000 0.75000 0.25000 1.00000
  K2 K 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.50000 0.25000 0.75000 1.00000
  Mo1 Mo 0.00000 0.50000 0.50000 1.00000
  S1 S 0.62739 0.40879 0.50140 1.00000
  S2 S 0.09261 0.21860 0.59121 1.00000
  S3 S 0.90739 0.49860 0.12598 1.00000
  S4 S 0.37261 0.87402 0.78140 1.00000
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