Sm(Mo3S4)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-978640 · Space group: R-3 (#148)

Materials Project API

Basic Information

Formula

Sm(Mo3S4)2

MP-ID

mp-978640

Elements

Sites

Density

5.9126

g/cm³

Volume

275.94

Å³

Cell a

6.5110

Cell b

6.5110

Cell c

6.5110

α Angle

90.80

β Angle

90.80

γ Angle

89.20

Space Group

R-3

Point Group

-3

Crystal System

Trigonal

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 24)

2θ	d (Å)	I	hkl
13.60	6.5097	97.7	(1,0,0)
19.15	4.6350	78.5	(1,1,0)
19.42	4.5718	63.8	(1,0,1)
23.34	3.8111	24.5	(1,1,-1)
23.78	3.7413	10.2	(1,-1,-1)
23.78	3.7413	20.4	(1,1,1)
27.40	3.2549	1.7	(2,0,0)
30.54	2.9274	23.2	(2,1,0)
30.88	2.8954	80.2	(2,0,1)
33.33	2.6886	3.9	(2,1,-1)
33.81	2.6515	67.7	(2,1,1)
33.96	2.6395	9.8	(2,-1,1)
38.86	2.3175	13.7	(2,2,0)
39.42	2.2859	2.5	(2,-2,0)
39.42	2.2859	1.3	(2,0,2)
41.09	2.1969	60.8	(2,2,-1)
41.62	2.1699	8.5	(2,2,1)
41.89	2.1568	58.6	(2,-2,1)
41.89	2.1568	29.3	(2,1,2)
43.80	2.0671	67.8	(3,1,0)
44.18	2.0501	24.6	(3,-1,0)
44.18	2.0501	12.3	(3,0,1)
45.83	1.9802	3.5	(3,1,-1)
46.32	1.9603	100.0	(3,1,1)

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Energy Properties

Formation Energy/atom

-1.17513

eV/atom

Energy/atom

-8.03457

eV/atom

Energy above Hull

0.0010

eV/atom

Uncorrected Energy

-17.7550

eV/atom

Volume/atom

18.40

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

S · 0.533

Element Family

Metalloid-Nonmetal

Solute Fraction

0.467

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8823

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.3355

J/mol·K

Ω Parameter

2.1061

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.465%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3667

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

5.068

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8031

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.561

Family

S-rich Multi-Component

Matrix Element

S · 0.533

Related Tasks

Related computation task IDs (5)

aaadnhan aaadqygs aaaelmqq aaaetwoz aaafxgiy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-978640

Reference Citation

The crystal structure and related material properties of Sm(Mo3S4)2 were obtained from the Materials Project database (MP-ID: mp-978640, 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_Sm(Mo3S4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.51098579
_cell_length_b   6.51098614
_cell_length_c   6.51098581
_cell_angle_alpha   90.79809113
_cell_angle_beta   90.79809737
_cell_angle_gamma   89.20190852
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sm(Mo3S4)2
_chemical_formula_sum   'Sm1 Mo6 S8'
_cell_volume   275.94022563
_cell_formula_units_Z   1
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
  Sm  Sm0  1  0.00000000  -0.00000000  -0.00000000  1.0
  Mo  Mo1  1  0.43842959  0.58000922  0.22807444  1.0
  Mo  Mo2  1  0.77192556  0.43842859  0.41998978  1.0
  Mo  Mo3  1  0.41998978  0.22807444  0.43842959  1.0
  Mo  Mo4  1  0.58000922  0.77192556  0.56157041  1.0
  Mo  Mo5  1  0.22807444  0.56157041  0.58000922  1.0
  Mo  Mo6  1  0.56157141  0.41999078  0.77192656  1.0
  S  S7  1  0.62762338  0.25031072  0.12607503  1.0
  S  S8  1  0.75850460  0.75850360  0.24149540  1.0
  S  S9  1  0.12607503  0.37237662  0.25031072  1.0
  S  S10  1  0.25031072  0.87392497  0.37237662  1.0
  S  S11  1  0.74968928  0.12607503  0.62762338  1.0
  S  S12  1  0.87392397  0.62762338  0.74968928  1.0
  S  S13  1  0.24149640  0.24149540  0.75850360  1.0
  S  S14  1  0.37237662  0.74968928  0.87392497  1.0

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