Sc5Sn3Se

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3294017 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Sc5Sn3Se

MP-ID

mp-3294017

Elements

Sites

Density

5.4124

g/cm³

Volume

404.90

Å³

Cell a

8.5819

Cell b

8.5819

Cell c

6.3483

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
20.70	4.2910	1.4	(2,-1,-1,0)
23.95	3.7161	30.4	(2,0,-2,0)
25.05	3.5550	47.3	(2,-1,-1,1)
28.11	3.1741	23.0	(0,0,0,2)
30.63	2.9191	4.2	(1,0,-1,2)
34.93	2.5688	88.2	(3,-1,-2,1)
35.17	2.5518	100.0	(2,-1,-1,2)
36.26	2.4774	38.6	(3,0,-3,0)
36.26	2.4774	19.3	(0,3,-3,0)
37.26	2.4135	7.7	(2,0,-2,2)
42.12	2.1455	1.2	(4,-2,-2,0)
43.00	2.1036	4.0	(3,-1,-2,2)
43.00	2.1036	4.0	(2,1,-3,2)
43.92	2.0613	2.4	(4,-1,-3,0)
44.58	2.0325	9.7	(4,-2,-2,1)
46.31	1.9605	43.9	(4,-1,-3,1)
46.50	1.9530	2.5	(3,0,-3,2)
47.93	1.8979	9.4	(2,-1,-1,3)
51.41	1.7775	9.1	(4,-2,-2,2)
51.41	1.7775	4.5	(2,2,-4,2)
52.97	1.7288	10.4	(4,-1,-3,2)
53.76	1.7051	6.6	(5,-2,-3,0)
53.76	1.7051	1.3	(2,3,-5,0)
54.27	1.6902	24.4	(3,-1,-2,3)

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Energy Properties

Formation Energy/atom

-1.01557

eV/atom

Energy/atom

-17.18696

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.1870

eV/atom

Volume/atom

22.49

Å³

c/a Ratio

0.7397

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

1.9484

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004810

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

0.4890

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.391%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4086

smaller = more stable mixing

VEC

3.444

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-19.610

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)

aaahfkuz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294017

Reference Citation

The crystal structure and related material properties of Sc5Sn3Se were obtained from the Materials Project database (MP-ID: mp-3294017, 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_Sc5Sn3Se
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.58189465
_cell_length_b   8.58189450
_cell_length_c   6.34825574
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000442
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc5Sn3Se
_chemical_formula_sum   'Sc10 Sn6 Se2'
_cell_volume   404.90335628
_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  0.74808831  0.74808831  0.75000000  1.0
  Sc  Sc5  1  0.25191169  1.00000000  0.75000000  1.0
  Sc  Sc6  1  1.00000000  0.25191169  0.75000000  1.0
  Sc  Sc7  1  0.25191169  0.25191169  0.25000000  1.0
  Sc  Sc8  1  0.74808831  0.00000000  0.25000000  1.0
  Sc  Sc9  1  0.00000000  0.74808831  0.25000000  1.0
  Sn  Sn10  1  0.39827513  0.39827513  0.75000000  1.0
  Sn  Sn11  1  0.60172487  1.00000000  0.75000000  1.0
  Sn  Sn12  1  1.00000000  0.60172487  0.75000000  1.0
  Sn  Sn13  1  0.60172487  0.60172487  0.25000000  1.0
  Sn  Sn14  1  0.39827513  0.00000000  0.25000000  1.0
  Sn  Sn15  1  0.00000000  0.39827513  0.25000000  1.0
  Se  Se16  1  0.00000000  0.00000000  0.00000000  1.0
  Se  Se17  1  0.00000000  0.00000000  0.50000000  1.0

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