Y3Zr2Sn3H

High-Entropy Materials HEA

MP-ID: mp-3294625 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Y3Zr2Sn3H

MP-ID

mp-3294625

Elements

Sites

Density

6.5299

g/cm³

Volume

410.08

Å³

Cell a

8.8135

Cell b

8.8135

Cell c

6.0960

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
11.59	7.6327	14.3	(1,0,-1,0)
20.15	4.4068	3.2	(2,-1,-1,0)
24.93	3.5713	6.7	(2,-1,-1,1)
29.30	3.0480	22.6	(0,0,0,2)
31.00	2.8849	7.8	(2,-3,1,0)
31.00	2.8849	15.6	(3,-1,-2,0)
31.61	2.8306	7.0	(1,0,-1,2)
34.39	2.6076	100.0	(3,-1,-2,1)
35.28	2.5442	34.2	(3,-3,0,0)
35.28	2.5442	17.1	(3,0,-3,0)
35.82	2.5068	77.0	(2,-1,-1,2)
37.77	2.3816	11.6	(2,0,-2,2)
42.71	2.1169	3.0	(3,-4,1,0)
42.71	2.1169	3.0	(4,-1,-3,0)
43.68	2.0722	7.2	(4,-2,-2,1)
45.35	1.9998	25.0	(4,-1,-3,1)
46.49	1.9532	3.0	(3,0,-3,2)
49.39	1.8453	1.3	(2,-1,-1,3)
51.15	1.7857	4.9	(2,-4,2,2)
51.15	1.7857	9.9	(4,-2,-2,2)
54.52	1.6830	8.7	(5,-2,-3,1)
55.14	1.6656	4.0	(5,-1,-4,0)
55.30	1.6613	25.5	(3,-1,-2,3)
56.93	1.6174	7.2	(4,0,-4,2)

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Energy Properties

Formation Energy/atom

-0.78686

eV/atom

Energy/atom

-21.24620

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.2462

eV/atom

Volume/atom

22.78

Å³

c/a Ratio

0.6917

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.9454

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002310

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

0.4777

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

30.506%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3841

smaller = more stable mixing

VEC

3.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-28.344

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9455

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflsj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294625

Reference Citation

The crystal structure and related material properties of Y3Zr2Sn3H were obtained from the Materials Project database (MP-ID: mp-3294625, 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_Y3Zr2Sn3H
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.81350948
_cell_length_b   8.81351016
_cell_length_c   6.09596996
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000113
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y3Zr2Sn3H
_chemical_formula_sum   'Y6 Zr4 Sn6 H2'
_cell_volume   410.08249419
_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  0.74984734  0.74984734  0.75000000  1.0
  Y  Y1  1  0.25015266  1.00000000  0.75000000  1.0
  Y  Y2  1  0.00000000  0.25015266  0.75000000  1.0
  Y  Y3  1  0.25015266  0.25015266  0.25000000  1.0
  Y  Y4  1  0.74984734  0.00000000  0.25000000  1.0
  Y  Y5  1  1.00000000  0.74984734  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  0.39485725  0.39485725  0.75000000  1.0
  Sn  Sn11  1  0.60514275  1.00000000  0.75000000  1.0
  Sn  Sn12  1  0.00000000  0.60514275  0.75000000  1.0
  Sn  Sn13  1  0.60514275  0.60514275  0.25000000  1.0
  Sn  Sn14  1  0.39485725  0.00000000  0.25000000  1.0
  Sn  Sn15  1  1.00000000  0.39485725  0.25000000  1.0
  H  H16  1  0.00000000  0.00000000  0.00000000  1.0
  H  H17  1  0.00000000  0.00000000  0.50000000  1.0

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