Mo4HS8

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-989179 · Space group: Pmm2 (#25)

Materials Project API

Basic Information

Formula

Mo4HS8

MP-ID

mp-989179

Elements

Sites

Density

1.7513

g/cm³

Volume

1,216.12

Å³

Cell a

3.1448

Cell b

13.0344

Cell c

29.6687

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmm2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 4)

2θ	d (Å)	I	hkl
2.98	29.6687	100.0	(0,0,1)
5.96	14.8344	3.8	(0,0,2)
13.59	6.5172	2.4	(0,2,0)
13.91	6.3655	2.8	(0,2,1)

Get direct link

Energy Properties

Formation Energy/atom

-0.57085

eV/atom

Energy/atom

-13.80280

eV/atom

Energy above Hull

0.3210

eV/atom

Uncorrected Energy

-6.6222

eV/atom

Volume/atom

46.77

Å³

c/a Ratio

9.4344

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.6359

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002170

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.615

Element Family

Metalloid-Nonmetal

Solute Fraction

0.385

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8587

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.1396

J/mol·K

Ω Parameter

1.7952

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

26.833%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2007

smaller = more stable mixing

VEC

5.615

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

4.499

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7817

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.394

Family

S-rich Multi-Component

Matrix Element

S · 0.615

Related Tasks

Related computation task IDs (3)

aaacesud aaadrvhg aaaebdoa

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-989179

Reference Citation

The crystal structure and related material properties of Mo4HS8 were obtained from the Materials Project database (MP-ID: mp-989179, 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_Mo4HS8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.14475400
_cell_length_b   13.03443800
_cell_length_c   29.66873500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mo4HS8
_chemical_formula_sum   'Mo8 H2 S16'
_cell_volume   1216.12444533
_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  0.50000000  0.37464000  1.0
  Mo  Mo1  1  0.50000000  0.00000000  0.53049800  1.0
  Mo  Mo2  1  0.50000000  0.50000000  0.65293200  1.0
  Mo  Mo3  1  0.00000000  0.00000000  0.62066000  1.0
  Mo  Mo4  1  0.00000000  0.00000000  0.43648900  1.0
  Mo  Mo5  1  0.00000000  0.50000000  0.56299800  1.0
  Mo  Mo6  1  0.50000000  0.00000000  0.34788400  1.0
  Mo  Mo7  1  0.50000000  0.50000000  0.46934600  1.0
  H  H8  1  0.50000000  0.90575100  0.70131400  1.0
  H  H9  1  0.50000000  0.09424900  0.70131400  1.0
  S  S10  1  0.00000000  0.87696900  0.37365100  1.0
  S  S11  1  0.50000000  0.61691200  0.34222600  1.0
  S  S12  1  0.00000000  0.37820600  0.62652000  1.0
  S  S13  1  0.50000000  0.88029900  0.46812500  1.0
  S  S14  1  0.00000000  0.87617300  0.56115900  1.0
  S  S15  1  0.00000000  0.62004400  0.43729000  1.0
  S  S16  1  0.50000000  0.38308800  0.34222600  1.0
  S  S17  1  0.50000000  0.11970100  0.46812500  1.0
  S  S18  1  0.50000000  0.87885400  0.65719900  1.0
  S  S19  1  0.00000000  0.62179400  0.62652000  1.0
  S  S20  1  0.00000000  0.12382700  0.56115900  1.0
  S  S21  1  0.50000000  0.12114600  0.65719900  1.0
  S  S22  1  0.00000000  0.37995600  0.43729000  1.0
  S  S23  1  0.00000000  0.12303100  0.37365100  1.0
  S  S24  1  0.50000000  0.61995500  0.53144200  1.0
  S  S25  1  0.50000000  0.38004500  0.53144200  1.0

Get direct link