DyGaNi3Sn

High-Entropy Materials HEA

MP-ID: mp-3296735 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

DyGaNi3Sn

MP-ID

mp-3296735

Elements

Sites

Density

9.1207

g/cm³

Volume

287.85

Å³

Cell a

4.0267

Cell b

9.0846

Cell c

9.0846

α Angle

60.02

β Angle

90.00

γ Angle

90.00

Space Group

P-62m

Point Group

-6m2

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
19.54	4.5434	1.4	(0,1,-1,-1)
19.54	4.5423	2.8	(0,2,-2,1)
22.08	4.0267	7.7	(1,0,-1,0)
24.84	3.5846	9.0	(1,-1,0,0)
24.84	3.5844	4.5	(1,1,-2,1)
29.64	3.0135	13.6	(1,-1,0,1)
29.65	3.0132	27.3	(1,2,-3,1)
30.04	2.9743	2.6	(0,2,-2,-1)
30.04	2.9743	2.7	(0,1,-1,-2)
30.05	2.9738	5.4	(0,3,-3,1)
30.05	2.9735	5.4	(0,3,-3,2)
31.80	2.8141	72.7	(1,2,-3,0)
31.80	2.8141	72.7	(1,0,-1,2)
31.80	2.8138	72.8	(1,2,-3,2)
34.19	2.6229	40.5	(0,3,-3,0)
34.19	2.6223	20.1	(0,3,-3,3)
37.60	2.3924	53.5	(1,2,-3,-1)
37.60	2.3922	26.7	(1,3,-4,1)
37.60	2.3922	26.7	(1,1,-2,3)
37.60	2.3920	53.6	(1,3,-4,2)
39.68	2.2717	48.6	(0,2,-2,-2)
39.69	2.2712	97.5	(0,4,-4,2)
41.07	2.1978	32.7	(1,3,-4,0)
41.07	2.1978	32.7	(1,0,-1,3)

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Energy Properties

Formation Energy/atom

-0.52955

eV/atom

Energy/atom

-17.88220

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.8822

eV/atom

Volume/atom

15.99

Å³

c/a Ratio

2.2561

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

Ni · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2425

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.3298

J/mol·K

Ω Parameter

1.0520

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.574%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2573

smaller = more stable mixing

VEC

7.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.556

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8962

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfovn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296735

Reference Citation

The crystal structure and related material properties of DyGaNi3Sn were obtained from the Materials Project database (MP-ID: mp-3296735, 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_DyGaNi3Sn
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.02672188
_cell_length_b   9.08458618
_cell_length_c   9.08458511
_cell_angle_alpha   60.01634306
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   DyGaNi3Sn
_chemical_formula_sum   'Dy3 Ga3 Ni9 Sn3'
_cell_volume   287.84852658
_cell_formula_units_Z   3
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  0.50000000  0.33326787  0.33338836  1.0
  Dy  Dy1  1  0.50000000  0.66661164  0.66673213  1.0
  Dy  Dy2  1  0.00000000  0.00016333  0.99983667  1.0
  Ga  Ga3  1  0.50000000  0.25764045  0.74235955  1.0
  Ga  Ga4  1  0.50000000  0.74247887  0.00014985  1.0
  Ga  Ga5  1  0.50000000  0.99985015  0.25752113  1.0
  Ni  Ni6  1  0.00000000  0.15962990  0.20680656  1.0
  Ni  Ni7  1  0.00000000  0.20689500  0.63330625  1.0
  Ni  Ni8  1  0.00000000  0.63374163  0.15987435  1.0
  Ni  Ni9  1  0.00000000  0.79319344  0.84037010  1.0
  Ni  Ni10  1  0.00000000  0.36669375  0.79310500  1.0
  Ni  Ni11  1  0.00000000  0.84012565  0.36625837  1.0
  Ni  Ni12  1  0.50000000  0.72197459  0.27802541  1.0
  Ni  Ni13  1  0.50000000  0.27790455  0.00005696  1.0
  Ni  Ni14  1  0.50000000  0.99994304  0.72209545  1.0
  Sn  Sn15  1  0.00000000  0.53076944  0.46923056  1.0
  Sn  Sn16  1  0.00000000  0.46916815  0.00015247  1.0
  Sn  Sn17  1  0.00000000  0.99984753  0.53083185  1.0

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