Sc5Sn3S

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3294645 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Sc5Sn3S

MP-ID

mp-3294645

Elements

Sites

Density

5.1842

g/cm³

Volume

392.68

Å³

Cell a

8.5163

Cell b

8.5163

Cell c

6.2518

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mcm

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

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
12.00	7.3754	5.3	(1,0,-1,0)
20.86	4.2582	7.4	(2,-1,-1,0)
24.13	3.6877	19.6	(2,0,-2,0)
25.31	3.5194	53.1	(2,-1,-1,1)
28.56	3.1259	31.9	(0,0,0,2)
32.11	2.7876	7.0	(3,-1,-2,0)
35.25	2.5460	100.0	(3,-1,-2,1)
35.63	2.5198	79.0	(2,-1,-1,2)
36.55	2.4585	44.3	(3,0,-3,0)
37.73	2.3845	5.8	(2,-2,0,2)
37.73	2.3845	11.7	(2,0,-2,2)
43.50	2.0805	3.0	(3,-1,-2,2)
44.28	2.0456	7.4	(4,-1,-3,0)
44.98	2.0154	12.5	(4,-2,-2,1)
46.72	1.9441	45.1	(4,-1,-3,1)
47.02	1.9324	1.5	(3,-3,0,2)
47.02	1.9324	3.1	(3,0,-3,2)
48.64	1.8718	10.3	(2,-1,-1,3)
51.97	1.7597	5.8	(4,-2,-2,2)
51.97	1.7597	2.9	(2,2,-4,2)
53.54	1.7116	2.0	(4,-3,-1,2)
53.54	1.7116	4.0	(4,-1,-3,2)
54.21	1.6920	3.4	(5,-2,-3,0)
54.21	1.6920	1.7	(3,2,-5,0)

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Energy Properties

Formation Energy/atom

-1.10363

eV/atom

Energy/atom

-16.57752

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.5775

eV/atom

Volume/atom

21.82

Å³

c/a Ratio

0.7341

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.7274

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001850

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sc · 0.556

Element Family

3d-TM

Solute Fraction

0.444

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9369

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.7893

J/mol·K

Ω Parameter

0.1822

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.834%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4157

smaller = more stable mixing

VEC

3.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-52.117

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8528

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.543

Family

Sc-rich Multi-Component

Matrix Element

Sc · 0.556

Related Tasks

Related computation task IDs (1)

aaahfltd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294645

Reference Citation

The crystal structure and related material properties of Sc5Sn3S were obtained from the Materials Project database (MP-ID: mp-3294645, 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_Sc5Sn3S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.51631754
_cell_length_b   8.51631750
_cell_length_c   6.25176305
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000402
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc5Sn3S
_chemical_formula_sum   'Sc10 Sn6 S2'
_cell_volume   392.67822039
_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
  Sc  Sc0  1  0.66666700  0.33333300  0.00000000  1.0
  Sc  Sc1  1  0.33333300  0.66666700  0.00000000  1.0
  Sc  Sc2  1  0.33333300  0.66666700  0.50000000  1.0
  Sc  Sc3  1  0.66666700  0.33333300  0.50000000  1.0
  Sc  Sc4  1  0.75709867  0.75709867  0.75000000  1.0
  Sc  Sc5  1  0.24290133  0.00000000  0.75000000  1.0
  Sc  Sc6  1  0.00000000  0.24290133  0.75000000  1.0
  Sc  Sc7  1  0.24290133  0.24290133  0.25000000  1.0
  Sc  Sc8  1  0.75709867  1.00000000  0.25000000  1.0
  Sc  Sc9  1  1.00000000  0.75709867  0.25000000  1.0
  Sn  Sn10  1  0.39962450  0.39962450  0.75000000  1.0
  Sn  Sn11  1  0.60037550  0.00000000  0.75000000  1.0
  Sn  Sn12  1  0.00000000  0.60037550  0.75000000  1.0
  Sn  Sn13  1  0.60037550  0.60037550  0.25000000  1.0
  Sn  Sn14  1  0.39962450  1.00000000  0.25000000  1.0
  Sn  Sn15  1  1.00000000  0.39962450  0.25000000  1.0
  S  S16  1  0.00000000  0.00000000  0.00000000  1.0
  S  S17  1  0.00000000  0.00000000  0.50000000  1.0

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