Basic Information
Formula
K(MoS)3
MP-ID
mp-1103996
Elements
3
Sites
14
Density
3.9402
g/cm³
Volume
356.63
ų
Cell a
9.5916
Å
Cell b
9.5916
Å
Cell c
4.4762
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/m
Point Group
6/m
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 10.65 | 8.3065 | 100.0 | (1,0,-1,0) |
| 18.50 | 4.7958 | 2.3 | (2,-1,-1,0) |
| 22.56 | 3.9405 | 1.7 | (1,0,-1,1) |
| 28.43 | 3.1396 | 7.5 | (3,-1,-2,0) |
| 34.91 | 2.5704 | 9.1 | (3,-1,-2,1) |
| 37.51 | 2.3979 | 2.0 | (4,-2,-2,0) |
| 39.10 | 2.3038 | 1.1 | (4,-3,-1,0) |
| 39.10 | 2.3038 | 2.2 | (4,-1,-3,0) |
| 40.30 | 2.2381 | 6.3 | (0,0,0,2) |
| 41.80 | 2.1610 | 6.9 | (1,0,-1,2) |
| 42.78 | 2.1137 | 14.7 | (4,-2,-2,1) |
| 44.22 | 2.0484 | 15.6 | (4,-1,-3,1) |
| 47.73 | 1.9057 | 2.5 | (5,-2,-3,0) |
| 50.05 | 1.8224 | 2.9 | (3,-1,-2,2) |
| 52.17 | 1.7534 | 7.7 | (5,-2,-3,1) |
| 56.22 | 1.6362 | 1.2 | (4,-2,-2,2) |
| 57.40 | 1.6053 | 2.0 | (4,-1,-3,2) |
| 62.23 | 1.4919 | 1.4 | (6,-1,-5,0) |
| 64.19 | 1.4510 | 2.0 | (5,-2,-3,2) |
| 67.68 | 1.3844 | 1.7 | (6,0,-6,0) |
| 69.79 | 1.3476 | 1.2 | (3,-1,-2,3) |
| 70.84 | 1.3301 | 1.0 | (7,-2,-5,0) |
| 74.97 | 1.2668 | 2.7 | (4,-2,-2,3) |
| 74.98 | 1.2667 | 1.3 | (7,-1,-6,0) |
Energy Properties
Formation Energy/atom
-0.89412
eV/atom
Energy/atom
-16.37073
eV/atom
Energy above Hull
0.0383
eV/atom
Uncorrected Energy
-7.3392
eV/atom
Volume/atom
25.47
ų
c/a Ratio
0.4667
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0044
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Mo · 0.429
Element Family
N/A
Solute Fraction
0.571
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.554
Family
Mo-rich Multi-Component
Matrix Element
Mo · 0.429
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1103996
Reference Citation
The crystal structure and related material properties of K(MoS)3 were obtained from the Materials Project database (MP-ID: mp-1103996, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_K(MoS)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.59154644
_cell_length_b 9.59154644
_cell_length_c 4.47621600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000300
_symmetry_Int_Tables_number 1
_chemical_formula_structural K(MoS)3
_chemical_formula_sum 'K2 Mo6 S6'
_cell_volume 356.63086024
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K0 1 0.33333300 0.66666700 0.75000000 1.0
K K1 1 0.66666700 0.33333300 0.25000000 1.0
Mo Mo2 1 0.97745400 0.82874800 0.75000000 1.0
Mo Mo3 1 0.85129300 0.02254600 0.75000000 1.0
Mo Mo4 1 0.17125200 0.14870700 0.75000000 1.0
Mo Mo5 1 0.02254600 0.17125200 0.25000000 1.0
Mo Mo6 1 0.14870700 0.97745400 0.25000000 1.0
Mo Mo7 1 0.82874800 0.85129300 0.25000000 1.0
S S8 1 0.27736100 0.95881600 0.75000000 1.0
S S9 1 0.68145500 0.72263900 0.75000000 1.0
S S10 1 0.04118400 0.31854500 0.75000000 1.0
S S11 1 0.72263900 0.04118400 0.25000000 1.0
S S12 1 0.31854500 0.27736100 0.25000000 1.0
S S13 1 0.95881600 0.68145500 0.25000000 1.0
