KMo6S7
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-865104 · Space group: Pc (#7)
Basic Information
Formula
KMo6S7
MP-ID
mp-865104
Elements
3
Sites
112
Density
4.7744
g/cm³
Volume
2,334.98
ų
Cell a
17.5435
Å
Cell b
10.5785
Å
Cell c
12.5900
Å
α Angle
87.94
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pc
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
mP
Stability
No
Packing Fraction
-
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 |
|---|---|---|---|
| 8.36 | 10.5716 | 1.5 | (0,1,0) |
| 9.77 | 9.0547 | 100.0 | (1,1,0) |
| 10.08 | 8.7718 | 64.9 | (2,0,0) |
| 11.86 | 7.4591 | 36.2 | (1,1,1) |
| 12.22 | 7.2444 | 28.9 | (1,1,-1) |
| 12.30 | 7.1957 | 38.4 | (2,0,1) |
| 14.08 | 6.2909 | 10.2 | (0,0,2) |
| 14.75 | 6.0062 | 1.2 | (2,1,1) |
| 16.72 | 5.3030 | 5.6 | (3,0,1) |
| 16.91 | 5.2426 | 2.6 | (1,1,2) |
| 17.33 | 5.1171 | 1.9 | (3,1,0) |
| 18.67 | 4.7524 | 5.8 | (1,2,1) |
| 19.61 | 4.5274 | 7.7 | (2,2,0) |
| 20.25 | 4.3859 | 7.9 | (4,0,0) |
| 20.74 | 4.2831 | 1.2 | (3,0,2) |
| 21.57 | 4.1205 | 4.2 | (0,2,2) |
| 21.94 | 4.0511 | 1.8 | (4,1,0) |
| 22.59 | 3.9363 | 15.5 | (3,1,-2) |
| 23.95 | 3.7157 | 1.6 | (3,2,-1) |
| 24.75 | 3.5978 | 3.0 | (4,0,2) |
| 26.15 | 3.4081 | 2.8 | (3,0,3) |
| 26.37 | 3.3798 | 1.9 | (5,0,1) |
| 26.77 | 3.3301 | 1.7 | (5,1,0) |
| 27.00 | 3.3020 | 1.1 | (1,3,-1) |
Energy Properties
Formation Energy/atom
-0.51958
eV/atom
Energy/atom
-16.14018
eV/atom
Energy above Hull
0.3607
eV/atom
Uncorrected Energy
-7.2052
eV/atom
Volume/atom
20.85
ų
c/a Ratio
0.7176
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0065
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8982
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.4677
J/mol·K
Ω Parameter
2.1406
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
24.533%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4510
smaller = more stable mixing
VEC
5.643
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
5.091
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8176
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.344
Family
S-rich Multi-Component
Matrix Element
S · 0.500
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-865104
Reference Citation
The crystal structure and related material properties of KMo6S7 were obtained from the Materials Project database (MP-ID: mp-865104, 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…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_KMo6S7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 17.54354400
_cell_length_b 10.57844500
_cell_length_c 12.58997949
_cell_angle_alpha 87.93962143
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural KMo6S7
_chemical_formula_sum 'K8 Mo48 S56'
_cell_volume 2334.98083807
_cell_formula_units_Z 8
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 0.86730600 0.41126200 0.26396500 1.0
K K1 1 0.51873300 0.49031900 0.73907700 1.0
K K2 1 0.35694400 0.07076200 0.25068600 1.0
K K3 1 0.01033100 0.97835100 0.30410100 1.0
K K4 1 0.64305600 0.07076200 0.75068600 1.0
K K5 1 0.98966900 0.97835100 0.80410100 1.0
K K6 1 0.48126700 0.49031900 0.23907700 1.0
K K7 1 0.13269400 0.41126200 0.76396500 1.0
Mo Mo8 1 0.83059800 0.34180000 0.67389100 1.0
Mo Mo9 1 0.83566000 0.26494000 0.02436600 1.0
Mo Mo10 1 0.72408700 0.36345000 0.50213200 1.0
Mo Mo11 1 0.90787500 0.43708700 0.84163900 1.0
Mo Mo12 1 0.75434400 0.40739200 0.84712900 1.0
Mo Mo13 1 0.96883000 0.45348400 0.49286800 1.0
Mo Mo14 1 0.94473000 0.63010600 0.00109200 1.0
Mo Mo15 1 0.75270400 0.56922700 0.64645900 1.0
Mo Mo16 1 0.91617300 0.57775300 0.66347000 1.0
Mo Mo17 1 0.70549500 0.59856200 0.03792000 1.0
Mo Mo18 1 0.74003900 0.64987800 0.41452700 1.0
Mo Mo19 1 0.82817700 0.67345400 0.81608300 1.0
Mo Mo20 1 0.67890500 0.82951800 0.16892100 1.0
Mo Mo21 1 0.32109500 0.82951800 0.66892100 1.0
Mo Mo22 1 0.25796900 0.82501900 0.08021900 1.0
Mo Mo23 1 0.74203100 0.82501900 0.58021900 1.0
Mo Mo24 1 0.72313800 0.78556000 0.94692500 1.0
Mo Mo25 1 0.27686200 0.78556000 0.44692500 1.0
Mo Mo26 1 0.41506800 0.93630400 0.83435700 1.0
Mo Mo27 1 0.58493200 0.93630400 0.33435700 1.0
Mo Mo28 1 0.74231900 0.92885300 0.35892300 1.0
Mo Mo29 1 0.25768100 0.92885300 0.85892300 1.0
Mo Mo30 1 0.55579000 0.86430500 0.99812400 1.0
Mo Mo31 1 0.44421000 0.86430500 0.49812400 1.0
Mo Mo32 1 0.46517300 0.06154800 0.00123700 1.0
Mo Mo33 1 0.53482700 0.06154800 0.50123700 1.0
Mo Mo34 1 0.75748400 0.07430300 0.16314800 1.0
Mo Mo35 1 0.24251600 0.07430300 0.66314800 1.0
Mo Mo36 1 0.41280400 0.06079300 0.65313800 1.0
Mo Mo37 1 0.58719600 0.06079300 0.15313800 1.0
Mo Mo38 1 0.76621600 0.13943300 0.50434600 1.0
Mo Mo39 1 0.23378400 0.13943300 0.00434600 1.0
Mo Mo40 1 0.32693000 0.23599500 0.50029100 1.0
Mo Mo41 1 0.67307000 0.23599500 0.00029100 1.0
Mo Mo42 1 0.67880800 0.18558900 0.31486800 1.0
Mo Mo43 1 0.32119200 0.18558900 0.81486800 1.0
Mo Mo44 1 0.16940200 0.34180000 0.17389100 1.0
Mo Mo45 1 0.16434000 0.26494000 0.52436600 1.0
Mo Mo46 1 0.27591300 0.36345000 0.00213200 1.0
Mo Mo47 1 0.09212500 0.43708700 0.34163900 1.0
Mo Mo48 1 0.24565600 0.40739200 0.34712900 1.0
Mo Mo49 1 0.03117000 0.45348400 0.99286800 1.0
Mo Mo50 1 0.05527000 0.63010600 0.50109200 1.0
Mo Mo51 1 0.24729600 0.56922700 0.14645900 1.0
Mo Mo52 1 0.08382700 0.57775300 0.16347000 1.0
Mo Mo53 1 0.29450500 0.59856200 0.53792000 1.0
Mo Mo54 1 0.25996100 0.64987800 0.91452700 1.0
Mo Mo55 1 0.17182300 0.67345400 0.31608300 1.0
S S56 1 0.77322700 0.18879100 0.87886000 1.0
S S57 1 0.85686600 0.12816900 0.63190000 1.0
S S58 1 0.96447100 0.26500000 0.94158200 1.0
S S59 1 0.68193000 0.37645200 0.68125700 1.0
S S60 1 0.96666800 0.35980700 0.67797000 1.0
S S61 1 0.63517800 0.45254900 0.93398500 1.0
S S62 1 0.83263900 0.50865200 0.49722900 1.0
S S63 1 0.83189600 0.49444600 0.00531100 1.0
S S64 1 0.64750000 0.66819400 0.54372400 1.0
S S65 1 0.00138200 0.60657500 0.83310500 1.0
S S66 1 0.69295300 0.72320600 0.76734400 1.0
S S67 1 0.98425200 0.76482600 0.59801200 1.0
S S68 1 0.26657500 0.61831900 0.72735600 1.0
S S69 1 0.73342500 0.61831900 0.22735600 1.0
S S70 1 0.58476400 0.68020200 0.10925600 1.0
S S71 1 0.41523600 0.68020200 0.60925600 1.0
S S72 1 0.85803500 0.81597200 0.95777300 1.0
S S73 1 0.83719700 0.86231700 0.71023800 1.0
S S74 1 0.48841600 0.75033000 0.87588000 1.0
S S75 1 0.51158400 0.75033000 0.37588000 1.0
S S76 1 0.80820000 0.86869900 0.20061900 1.0
S S77 1 0.19180000 0.86869900 0.70061900 1.0
S S78 1 0.51522800 0.91444800 0.64920800 1.0
S S79 1 0.48477200 0.91444800 0.14920800 1.0
S S80 1 0.16492400 0.80129200 0.94898200 1.0
S S81 1 0.83507600 0.80129200 0.44898200 1.0
S S82 1 0.33020500 0.99506000 0.50962900 1.0
S S83 1 0.66979500 0.99506000 0.00962900 1.0
S S84 1 0.66243000 0.98814000 0.50800500 1.0
S S85 1 0.33757000 0.98814000 0.00800500 1.0
S S86 1 0.10911500 0.10439600 0.61851500 1.0
S S87 1 0.89088500 0.10439600 0.11851500 1.0
S S88 1 0.45712300 0.15914300 0.81379600 1.0
S S89 1 0.54287700 0.15914300 0.31379600 1.0
S S90 1 0.82343600 0.11556700 0.34080600 1.0
S S91 1 0.17656400 0.11556700 0.84080600 1.0
S S92 1 0.46252800 0.23942100 0.54436500 1.0
S S93 1 0.53747200 0.23942100 0.04436500 1.0
S S94 1 0.22677300 0.18879100 0.37886000 1.0
S S95 1 0.14313400 0.12816900 0.13190000 1.0
S S96 1 0.63990400 0.40182400 0.37128800 1.0
S S97 1 0.36009600 0.40182400 0.87128800 1.0
S S98 1 0.27210400 0.30315400 0.65510000 1.0
S S99 1 0.72789600 0.30315400 0.15510000 1.0
S S100 1 0.03552900 0.26500000 0.44158200 1.0
S S101 1 0.31807000 0.37645200 0.18125700 1.0
S S102 1 0.03333200 0.35980700 0.17797000 1.0
S S103 1 0.36482200 0.45254900 0.43398500 1.0
S S104 1 0.16736100 0.50865200 0.99722900 1.0
S S105 1 0.16810400 0.49444600 0.50531100 1.0
S S106 1 0.35250000 0.66819400 0.04372400 1.0
S S107 1 0.99861800 0.60657500 0.33310500 1.0
S S108 1 0.30704700 0.72320600 0.26734400 1.0
S S109 1 0.01574800 0.76482600 0.09801200 1.0
S S110 1 0.14196500 0.81597200 0.45777300 1.0
S S111 1 0.16280300 0.86231700 0.21023800 1.0
