Sn2BSe

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-631557 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Sn2BSe

MP-ID

mp-631557

Elements

Sites

Density

6.4671

g/cm³

Volume

84.01

Å³

Cell a

4.9161

Cell b

4.9161

Cell c

4.9161

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

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 14)

2θ	d (Å)	I	hkl
22.15	4.0140	11.0	(1,1,1)
25.63	3.4762	26.6	(1,1,0)
36.56	2.4580	100.0	(2,1,1)
43.16	2.0962	5.9	(2,2,1)
45.18	2.0070	8.5	(2,2,2)
52.66	1.7381	17.6	(2,2,0)
57.81	1.5950	2.5	(3,2,2)
59.46	1.5546	11.9	(3,2,1)
65.81	1.4192	36.7	(3,3,2)
70.36	1.3380	1.8	(3,3,3)
77.70	1.2290	11.8	(4,2,2)
81.99	1.1752	1.8	(4,3,2)
83.41	1.1587	6.3	(4,3,3)
89.06	1.0993	17.7	(4,3,1)

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Energy Properties

Formation Energy/atom

0.83360

eV/atom

Energy/atom

-16.95397

eV/atom

Energy above Hull

1.0610

eV/atom

Uncorrected Energy

-3.7039

eV/atom

Volume/atom

21.00

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0121

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000140

μB/Å³

Elastic Properties

K_VRH

54.894

GPa

G_VRH

-17.595

GPa

Young's Modulus E

GPa

Poisson Ratio ν

0.679

Pugh Ratio K/G

-3.120

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

15.162

Lame λ

66.624

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sn · 0.500

Element Family

PostTransition-Noble

Solute Fraction

0.500

Interstitial Fraction

0.250

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

59.3091

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.363%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2461

smaller = more stable mixing

VEC

3.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.140

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.434

Family

Interstitial Alloy

Matrix Element

Sn · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

15.1620

Homogeneous Poisson ν

0.6790

Homogeneity

0.6790

Related Tasks

Related computation task IDs (5)

aaaddnrm aaadobsz aaadwowb aaaetcru aaafoqjv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631557

Reference Citation

The crystal structure and related material properties of Sn2BSe were obtained from the Materials Project database (MP-ID: mp-631557, 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_Sn2BSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.91607787
_cell_length_b   4.91607787
_cell_length_c   4.91607787
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sn2BSe
_chemical_formula_sum   'Sn2 B1 Se1'
_cell_volume   84.01198825
_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
  Sn  Sn0  1  0.75000000  0.75000000  0.75000000  1.0
  Sn  Sn1  1  0.25000000  0.25000000  0.25000000  1.0
  B  B2  1  0.00000000  0.00000000  0.00000000  1.0
  Se  Se3  1  0.50000000  0.50000000  0.50000000  1.0

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