K(MoS)3

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1103996 · Space group: P6_3/m (#176)

Materials Project API

Basic Information

Formula

K(MoS)3

MP-ID

mp-1103996

Elements

Sites

Density

3.9402

g/cm³

Volume

356.63

Å³

Cell a

9.5916

Cell b

9.5916

Cell c

4.4762

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

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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)

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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

Å³

c/a Ratio

0.4667

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0044

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mo · 0.429

Element Family

4d-TM

Solute Fraction

0.571

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0042

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3493

J/mol·K

Ω Parameter

2.7852

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

28.446%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5762

smaller = more stable mixing

VEC

5.286

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

4.364

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9141

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadapdy aaadnbij aaadrldr aaaeuewy aaafseqg

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

Loading 3D structure…

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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

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