Sc3SnB

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-10139 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

Sc3SnB

MP-ID

mp-10139

Elements

Sites

Density

4.3553

g/cm³

Volume

100.80

Å³

Cell a

4.6540

Cell b

4.6540

Cell c

4.6540

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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

Diffraction Peaks (Top 16)

2θ	d (Å)	I	hkl
19.07	4.6540	19.4	(1,0,0)
27.10	3.2909	29.6	(1,1,0)
33.35	2.6870	100.0	(1,1,1)
38.69	2.3270	55.9	(2,0,0)
43.48	2.0813	12.1	(2,1,0)
47.88	1.9000	13.4	(2,1,1)
55.88	1.6454	36.5	(2,2,0)
59.60	1.5513	6.7	(2,2,1)
63.18	1.4717	6.3	(3,1,0)
66.65	1.4032	38.1	(3,1,1)
70.03	1.3435	12.2	(2,2,2)
73.35	1.2908	3.2	(3,2,0)
76.60	1.2438	7.8	(3,2,1)
83.00	1.1635	5.8	(4,0,0)
86.15	1.1288	4.6	(3,2,2)
89.30	1.0970	4.4	(3,3,0)

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Energy Properties

Formation Energy/atom

-0.67596

eV/atom

Energy/atom

-13.93356

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.9336

eV/atom

Volume/atom

20.16

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

K_VRH

83.179

GPa

G_VRH

68.655

GPa

Young's Modulus E

161.525

GPa

Poisson Ratio ν

0.176

Pugh Ratio K/G

1.212

Vickers Hardness Est.

15.966

GPa

Ductility

Ductile

Anisotropy

0.114

Lame λ

37.409

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sc · 0.600

Element Family

3d-TM

Solute Fraction

0.400

Interstitial Fraction

0.200

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

0.4413

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.275%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3146

smaller = more stable mixing

VEC

3.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-29.702

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.574

Family

Interstitial Alloy

Matrix Element

Sc · 0.600

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.1140

Homogeneous Poisson ν

0.1760

Debye Temperature

478.1

Sound Velocity

4,372.3

m/s

Homogeneity

0.1760

Related Tasks

Related computation task IDs (5)

aaadmvbh aaadsnyc aaaehaoj aaaeuqru aaafcauh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10139

Reference Citation

The crystal structure and related material properties of Sc3SnB were obtained from the Materials Project database (MP-ID: mp-10139, 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_Sc3SnB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.65396808
_cell_length_b   4.65396808
_cell_length_c   4.65396808
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc3SnB
_chemical_formula_sum   'Sc3 Sn1 B1'
_cell_volume   100.80224414
_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
  Sc  Sc0  1  0.50000000  0.00000000  0.50000000  1.0
  Sc  Sc1  1  0.00000000  0.50000000  0.50000000  1.0
  Sc  Sc2  1  0.50000000  0.50000000  0.00000000  1.0
  Sn  Sn3  1  0.00000000  0.00000000  0.00000000  1.0
  B  B4  1  0.50000000  0.50000000  0.50000000  1.0

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