DyY5(SnIr)6

High-Entropy Materials HEA

MP-ID: mp-3296461 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

DyY5(SnIr)6

MP-ID

mp-3296461

Elements

Sites

Density

10.8138

g/cm³

Volume

379.69

Å³

Cell a

7.4399

Cell b

7.4425

Cell c

7.9188

α Angle

90.00

β Angle

90.00

γ Angle

120.01

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

Packing Fraction

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
11.17	7.9188	2.0	(0,0,0,1)
13.75	6.4424	6.8	(1,0,-1,0)
17.74	4.9985	1.4	(1,-1,0,1)
17.74	4.9985	1.4	(0,1,-1,1)
17.75	4.9974	1.3	(1,0,-1,1)
22.46	3.9594	19.5	(0,0,0,2)
23.91	3.7213	31.6	(1,-2,1,0)
23.92	3.7200	24.4	(2,-1,-1,0)
23.92	3.7199	24.4	(1,1,-2,0)
26.42	3.3736	14.8	(1,-1,0,2)
26.42	3.3736	14.8	(0,1,-1,2)
26.42	3.3733	26.2	(1,0,-1,2)
27.69	3.2212	1.1	(2,0,-2,0)
33.03	2.7116	63.0	(1,-2,1,2)
33.04	2.7111	64.9	(2,-1,-1,2)
33.04	2.7111	64.9	(1,1,-2,2)
35.93	2.4993	92.9	(2,-2,0,2)
35.93	2.4992	92.9	(0,2,-2,2)
35.94	2.4987	100.0	(2,0,-2,2)
36.90	2.4361	16.1	(2,-3,1,0)
36.90	2.4361	16.1	(1,-3,2,0)
36.91	2.4355	15.4	(3,-2,-1,0)
36.91	2.4355	15.4	(1,2,-3,0)
36.91	2.4351	12.8	(3,-1,-2,0)

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Energy Properties

Formation Energy/atom

-0.93559

eV/atom

Energy/atom

-34.05687

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-34.0569

eV/atom

Volume/atom

21.09

Å³

c/a Ratio

1.0644

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0029

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sn · 0.333

Element Family

PostTransition-Noble

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2488

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.3825

J/mol·K

Ω Parameter

0.5910

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.536%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4171

smaller = more stable mixing

VEC

5.722

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-29.414

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9008

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfokz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296461

Reference Citation

The crystal structure and related material properties of DyY5(SnIr)6 were obtained from the Materials Project database (MP-ID: mp-3296461, 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_DyY5(SnIr)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.43992500
_cell_length_b   7.44250746
_cell_length_c   7.91880264
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.01238358
_symmetry_Int_Tables_number   1
_chemical_formula_structural   DyY5(SnIr)6
_chemical_formula_sum   'Dy1 Y5 Sn6 Ir6'
_cell_volume   379.68529750
_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
  Dy  Dy0  1  0.99988191  0.40686116  0.25000000  1.0
  Y  Y1  1  0.40693596  0.00046308  0.25000000  1.0
  Y  Y2  1  0.59334609  0.59276125  0.75000000  1.0
  Y  Y3  1  0.59313666  0.59342020  0.25000000  1.0
  Y  Y4  1  0.00016633  0.40706517  0.75000000  1.0
  Y  Y5  1  0.40654924  0.99925319  0.75000000  1.0
  Sn  Sn6  1  0.25852315  0.25829064  0.50007761  1.0
  Sn  Sn7  1  0.25852315  0.25829064  0.99992239  1.0
  Sn  Sn8  1  0.74147275  0.99977693  0.99988490  1.0
  Sn  Sn9  1  0.00000045  0.74198387  0.49953676  1.0
  Sn  Sn10  1  0.74147275  0.99977693  0.50011510  1.0
  Sn  Sn11  1  0.00000045  0.74198387  0.00046324  1.0
  Ir  Ir12  1  0.66753116  0.33350651  0.49957023  1.0
  Ir  Ir13  1  0.66753116  0.33350651  0.00042977  1.0
  Ir  Ir14  1  0.33247517  0.66598268  0.00072262  1.0
  Ir  Ir15  1  0.33247517  0.66598268  0.49927738  1.0
  Ir  Ir16  1  0.00000681  0.00002279  0.75000000  1.0
  Ir  Ir17  1  0.99996961  0.00107191  0.25000000  1.0

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