Mo9HS18
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-990086 · Space group: Pmm2 (#25)
Basic Information
Formula
Mo9HS18
MP-ID
mp-990086
Elements
3
Sites
56
Density
2.6432
g/cm³
Volume
1,811.37
ų
Cell a
3.1681
Å
Cell b
13.2052
Å
Cell c
43.2977
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pmm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oP
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 4)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 2.04 | 43.2977 | 100.0 | (0,0,1) |
| 4.08 | 21.6488 | 1.4 | (0,0,2) |
| 13.41 | 6.6026 | 2.5 | (0,2,0) |
| 13.57 | 6.5271 | 1.5 | (0,2,1) |
Energy Properties
Formation Energy/atom
-0.77755
eV/atom
Energy/atom
-14.44596
eV/atom
Energy above Hull
0.1541
eV/atom
Uncorrected Energy
-6.9476
eV/atom
Volume/atom
32.35
ų
c/a Ratio
13.6668
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
3.1541
μB
Mag. Ordering
FM
Mag. Sites
5
Magnetization/Volume
0.001740
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
S · 0.643
Element Family
Metalloid-Nonmetal
Solute Fraction
0.357
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.7679
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.3840
J/mol·K
Ω Parameter
1.5358
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
21.106%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1995
smaller = more stable mixing
VEC
5.821
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
4.909
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6989
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.540
Family
S-rich Multi-Component
Matrix Element
S · 0.643
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-990086
Reference Citation
The crystal structure and related material properties of Mo9HS18 were obtained from the Materials Project database (MP-ID: mp-990086, 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_Mo9HS18
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.16808900
_cell_length_b 13.20517900
_cell_length_c 43.29767900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mo9HS18
_chemical_formula_sum 'Mo18 H2 S36'
_cell_volume 1811.36629556
_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
Mo Mo0 1 0.00000000 0.00000000 0.29829100 1.0
Mo Mo1 1 0.00000000 0.50000000 0.12778500 1.0
Mo Mo2 1 0.50000000 0.50000000 0.19164800 1.0
Mo Mo3 1 0.00000000 0.00000000 0.17005500 1.0
Mo Mo4 1 0.00000000 0.50000000 0.25551400 1.0
Mo Mo5 1 0.50000000 0.50000000 0.06397100 1.0
Mo Mo6 1 0.00000000 0.50000000 0.38328100 1.0
Mo Mo7 1 0.00000000 0.00000000 0.04201800 1.0
Mo Mo8 1 0.00000000 0.00000000 0.42633700 1.0
Mo Mo9 1 0.50000000 0.00000000 0.36227900 1.0
Mo Mo10 1 0.50000000 0.50000000 0.44739500 1.0
Mo Mo11 1 0.50000000 0.00000000 0.23416100 1.0
Mo Mo12 1 0.00000000 0.50000000 0.50775400 1.0
Mo Mo13 1 0.50000000 0.00000000 0.10606100 1.0
Mo Mo14 1 0.50000000 0.50000000 0.31939400 1.0
Mo Mo15 1 0.00000000 0.50000000 0.99992800 1.0
Mo Mo16 1 0.50000000 0.00000000 0.98122200 1.0
Mo Mo17 1 0.50000000 0.00000000 0.48772500 1.0
H H18 1 0.00000000 0.09675100 0.54328300 1.0
H H19 1 0.00000000 0.90324900 0.54328300 1.0
S S20 1 0.50000000 0.38550000 0.97762800 1.0
S S21 1 0.50000000 0.11856000 0.31973000 1.0
S S22 1 0.00000000 0.61816400 0.42587700 1.0
S S23 1 0.00000000 0.11858300 0.12741900 1.0
S S24 1 0.50000000 0.11835500 0.06346500 1.0
S S25 1 0.50000000 0.38124600 0.10638500 1.0
S S26 1 0.50000000 0.88144000 0.31973000 1.0
S S27 1 0.00000000 0.12026500 0.51264700 1.0
S S28 1 0.00000000 0.88141700 0.12741900 1.0
S S29 1 0.00000000 0.61865300 0.17025600 1.0
S S30 1 0.50000000 0.12177600 0.44717200 1.0
S S31 1 0.50000000 0.61875400 0.10638500 1.0
S S32 1 0.50000000 0.61450000 0.97762800 1.0
S S33 1 0.50000000 0.38139700 0.36192000 1.0
S S34 1 0.00000000 0.38183600 0.42587700 1.0
S S35 1 0.50000000 0.61865500 0.23412400 1.0
S S36 1 0.00000000 0.87973500 0.51264700 1.0
S S37 1 0.50000000 0.37859400 0.49064500 1.0
S S38 1 0.00000000 0.11850000 0.25562200 1.0
S S39 1 0.50000000 0.11853600 0.19148000 1.0
S S40 1 0.00000000 0.11840600 0.38367300 1.0
S S41 1 0.00000000 0.87924400 0.99881700 1.0
S S42 1 0.50000000 0.62140600 0.49064500 1.0
S S43 1 0.50000000 0.38134500 0.23412400 1.0
S S44 1 0.50000000 0.61860300 0.36192000 1.0
S S45 1 0.00000000 0.38148600 0.04240500 1.0
S S46 1 0.00000000 0.38134700 0.17025600 1.0
S S47 1 0.00000000 0.88150000 0.25562200 1.0
S S48 1 0.50000000 0.88164500 0.06346500 1.0
S S49 1 0.00000000 0.61864200 0.29801400 1.0
S S50 1 0.50000000 0.88146400 0.19148000 1.0
S S51 1 0.00000000 0.38135800 0.29801400 1.0
S S52 1 0.00000000 0.88159400 0.38367300 1.0
S S53 1 0.50000000 0.87822400 0.44717200 1.0
S S54 1 0.00000000 0.12075600 0.99881700 1.0
S S55 1 0.00000000 0.61851400 0.04240500 1.0
