Y3Zr2Sn3S

High-Entropy Materials HEA

MP-ID: mp-3296775 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Y3Zr2Sn3S

MP-ID

mp-3296775

Elements

Sites

Density

6.4490

g/cm³

Volume

431.22

Å³

Cell a

8.9022

Cell b

8.9022

Cell c

6.2831

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
11.48	7.7095	4.5	(1,0,-1,0)
23.07	3.8548	1.3	(2,0,-2,0)
24.51	3.6320	4.8	(2,-1,-1,1)
28.41	3.1415	19.5	(0,0,0,2)
30.68	2.9139	17.2	(3,-1,-2,0)
30.73	2.9093	3.1	(1,0,-1,2)
33.91	2.6435	100.0	(3,-1,-2,1)
34.91	2.5698	49.5	(3,0,-3,0)
34.96	2.5667	86.3	(2,-1,-1,2)
36.91	2.4352	10.0	(2,0,-2,2)
40.53	2.2256	1.6	(4,-2,-2,0)
42.27	2.1382	4.1	(4,-1,-3,0)
42.30	2.1364	1.4	(3,-1,-2,2)
43.12	2.0978	5.3	(4,-2,-2,1)
44.77	2.0242	27.6	(4,-1,-3,1)
47.15	1.9274	1.6	(4,0,-4,0)
50.24	1.8160	14.4	(4,-2,-2,2)
53.85	1.7025	4.6	(3,2,-5,1)
53.85	1.7025	2.3	(5,-2,-3,1)
53.91	1.7007	26.5	(3,-1,-2,3)
54.55	1.6824	5.7	(5,-1,-4,0)
55.97	1.6428	6.7	(4,0,-4,2)
58.79	1.5708	10.6	(0,0,0,4)
60.00	1.5419	6.6	(5,0,-5,0)

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Energy Properties

Formation Energy/atom

-1.16024

eV/atom

Energy/atom

-22.12835

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.1284

eV/atom

Volume/atom

23.96

Å³

c/a Ratio

0.7058

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

1.4505

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003360

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Y · 0.333

Element Family

4d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3108

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.8979

J/mol·K

Ω Parameter

0.2341

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.413%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4609

smaller = more stable mixing

VEC

3.889

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-59.778

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9455

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfoxb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296775

Reference Citation

The crystal structure and related material properties of Y3Zr2Sn3S were obtained from the Materials Project database (MP-ID: mp-3296775, 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_Y3Zr2Sn3S
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.90219389
_cell_length_b   8.90219426
_cell_length_c   6.28307092
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999865
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y3Zr2Sn3S
_chemical_formula_sum   'Y6 Zr4 Sn6 S2'
_cell_volume   431.21783587
_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
  Y  Y0  1  0.74990383  0.74990383  0.75000000  1.0
  Y  Y1  1  0.25009617  0.00000000  0.75000000  1.0
  Y  Y2  1  0.00000000  0.25009617  0.75000000  1.0
  Y  Y3  1  0.25009617  0.25009617  0.25000000  1.0
  Y  Y4  1  0.74990383  0.00000000  0.25000000  1.0
  Y  Y5  1  0.00000000  0.74990383  0.25000000  1.0
  Zr  Zr6  1  0.66666700  0.33333300  0.00000000  1.0
  Zr  Zr7  1  0.33333300  0.66666700  0.00000000  1.0
  Zr  Zr8  1  0.33333300  0.66666700  0.50000000  1.0
  Zr  Zr9  1  0.66666700  0.33333300  0.50000000  1.0
  Sn  Sn10  1  0.40146156  0.40146156  0.75000000  1.0
  Sn  Sn11  1  0.59853844  0.00000000  0.75000000  1.0
  Sn  Sn12  1  0.00000000  0.59853844  0.75000000  1.0
  Sn  Sn13  1  0.59853844  0.59853844  0.25000000  1.0
  Sn  Sn14  1  0.40146156  0.00000000  0.25000000  1.0
  Sn  Sn15  1  1.00000000  0.40146156  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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