InMoS2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1087488 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

InMoS2

MP-ID

mp-1087488

Elements

Sites

Density

5.5637

g/cm³

Volume

164.08

Å³

Cell a

3.2039

Cell b

3.2039

Cell c

18.4574

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

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
9.58	9.2287	2.9	(0,0,0,2)
19.24	4.6144	54.2	(0,0,0,4)
29.03	3.0762	4.7	(0,0,0,6)
32.26	2.7747	31.6	(1,0,-1,0)
32.26	2.7747	15.8	(1,-1,0,0)
32.64	2.7439	4.6	(1,0,-1,1)
32.64	2.7439	2.3	(1,-1,0,1)
33.73	2.6572	3.1	(1,0,-1,2)
37.83	2.3779	100.0	(1,0,-1,4)
39.04	2.3072	10.0	(0,0,0,8)
40.68	2.2180	3.7	(1,0,-1,5)
47.57	1.9114	1.9	(1,0,-1,7)
51.51	1.7740	25.5	(1,0,-1,8)
51.51	1.7740	12.8	(1,-1,0,8)
57.53	1.6020	6.7	(1,1,-2,0)
57.53	1.6020	13.4	(2,-1,-1,0)
60.16	1.5381	5.8	(0,0,0,12)
61.25	1.5134	4.7	(1,1,-2,4)
61.25	1.5134	9.4	(2,-1,-1,4)
65.72	1.4209	1.5	(2,-1,-1,6)
67.52	1.3873	3.6	(2,0,-2,0)
67.52	1.3873	1.8	(2,-2,0,0)
69.93	1.3453	9.8	(1,0,-1,12)
70.94	1.3286	9.9	(2,0,-2,4)

Get direct link

Energy Properties

Formation Energy/atom

-0.63378

eV/atom

Energy/atom

-16.81344

eV/atom

Energy above Hull

0.0908

eV/atom

Uncorrected Energy

-6.0264

eV/atom

Volume/atom

20.51

Å³

c/a Ratio

5.7609

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0168

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000100

μB/Å³

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

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.5552

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

21.007%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3333

smaller = more stable mixing

VEC

5.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-15.968

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.448

Family

S-rich Multi-Component

Matrix Element

S · 0.500

Related Tasks

Related computation task IDs (5)

aaadcuod aaadmreq aaadsnkh aaaeuqla aaafscjn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1087488

Reference Citation

The crystal structure and related material properties of InMoS2 were obtained from the Materials Project database (MP-ID: mp-1087488, 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_InMoS2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.20393156
_cell_length_b   3.20393156
_cell_length_c   18.45743700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999099
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InMoS2
_chemical_formula_sum   'In2 Mo2 S4'
_cell_volume   164.08486637
_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
  In  In0  1  0.00000000  0.00000000  0.50000000  1.0
  In  In1  1  0.00000000  0.00000000  0.00000000  1.0
  Mo  Mo2  1  0.00000000  0.00000000  0.25000000  1.0
  Mo  Mo3  1  0.00000000  0.00000000  0.75000000  1.0
  S  S4  1  0.33333300  0.66666700  0.33526300  1.0
  S  S5  1  0.66666700  0.33333300  0.66473700  1.0
  S  S6  1  0.66666700  0.33333300  0.83526300  1.0
  S  S7  1  0.33333300  0.66666700  0.16473700  1.0

Get direct link