YbZnSn

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-11831 · Space group: P6_3mc (#186)

Materials Project API

Basic Information

Formula

YbZnSn

MP-ID

mp-11831

Elements

Sites

Density

9.2470

g/cm³

Volume

128.28

Å³

Cell a

4.5845

Cell b

4.5845

Cell c

7.0473

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3mc

Point Group

6mm

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 22)

2θ	d (Å)	I	hkl
22.39	3.9703	7.3	(1,0,-1,0)
22.39	3.9703	3.7	(1,-1,0,0)
25.75	3.4591	5.3	(1,0,-1,1)
34.02	2.6354	100.0	(1,0,-1,2)
39.30	2.2923	62.9	(2,-1,-1,0)
44.83	2.0217	1.6	(1,0,-1,3)
45.70	1.9852	1.1	(2,0,-2,0)
47.59	1.9108	1.1	(2,0,-2,1)
51.90	1.7618	9.3	(0,0,0,4)
52.94	1.7296	19.1	(2,0,-2,2)
52.94	1.7296	9.6	(2,-2,0,2)
57.20	1.6104	1.8	(1,0,-1,4)
61.82	1.5006	1.4	(3,-1,-2,0)
66.99	1.3969	25.9	(2,-1,-1,4)
67.89	1.3807	18.2	(3,-1,-2,2)
67.89	1.3807	9.1	(3,-2,-1,2)
71.25	1.3234	7.3	(3,0,-3,0)
71.25	1.3234	3.7	(3,-3,0,0)
84.54	1.1461	2.4	(2,2,-4,0)
84.54	1.1461	4.7	(4,-2,-2,0)
86.39	1.1263	4.8	(1,0,-1,6)
86.39	1.1263	2.4	(1,-1,0,6)

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Energy Properties

Formation Energy/atom

-0.51702

eV/atom

Energy/atom

-23.91241

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.9124

eV/atom

Volume/atom

21.38

Å³

c/a Ratio

1.5372

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

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

Yb · 0.333

Element Family

Lanthanide

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

7.8601

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.969%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3556

smaller = more stable mixing

VEC

10.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.889

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.430

Family

Yb-rich Multi-Component

Matrix Element

Yb · 0.333

Related Tasks

Related computation task IDs (5)

aaadmkad aaadszdi aaaeuhwz aaafsrau aaahbaam

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-11831

Reference Citation

The crystal structure and related material properties of YbZnSn were obtained from the Materials Project database (MP-ID: mp-11831, 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_YbZnSn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.58452748
_cell_length_b   4.58452748
_cell_length_c   7.04729473
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999277
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YbZnSn
_chemical_formula_sum   'Yb2 Zn2 Sn2'
_cell_volume   128.27506957
_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
  Yb  Yb0  1  0.00000000  0.00000000  0.73924020  1.0
  Yb  Yb1  1  0.00000000  0.00000000  0.23924020  1.0
  Zn  Zn2  1  0.66666700  0.33333300  0.47865721  1.0
  Zn  Zn3  1  0.33333300  0.66666700  0.97865721  1.0
  Sn  Sn4  1  0.66666700  0.33333300  0.99240259  1.0
  Sn  Sn5  1  0.33333300  0.66666700  0.49240259  1.0

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