Dy3Ga6Ni8Ir

High-Entropy Materials HEA

MP-ID: mp-3294060 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Dy3Ga6Ni8Ir

MP-ID

mp-3294060

Elements

Sites

Density

9.6802

g/cm³

Volume

268.91

Å³

Cell a

4.0687

Cell b

8.7946

Cell c

8.7946

α Angle

58.70

β Angle

90.00

γ Angle

90.00

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
11.54	7.6656	13.4	(0,1,-1,1)
11.78	7.5150	20.1	(0,0,0,1)
20.20	4.3962	8.0	(0,1,-1,2)
21.84	4.0687	1.3	(1,0,-1,0)
23.68	3.7575	11.6	(0,0,0,2)
24.89	3.5780	29.5	(1,0,-1,1)
29.92	2.9861	11.0	(1,1,-2,2)
30.20	2.9589	1.6	(1,1,-2,-1)
31.23	2.8644	1.3	(0,1,-1,3)
31.23	2.8644	1.3	(0,3,-3,1)
31.68	2.8247	1.5	(0,1,-1,-2)
32.08	2.7899	16.6	(1,2,-3,2)
32.43	2.7604	100.0	(1,0,-1,2)
35.12	2.5552	33.2	(0,3,-3,3)
35.85	2.5050	43.2	(0,0,0,3)
38.21	2.3556	49.4	(1,2,-3,3)
38.43	2.3422	36.4	(1,1,-2,3)
38.43	2.3422	36.4	(1,3,-4,1)
38.81	2.3204	34.7	(1,-1,0,2)
41.06	2.1981	34.5	(0,2,-2,4)
41.74	2.1639	39.6	(1,3,-4,3)
41.91	2.1555	31.4	(0,2,-2,-2)
42.37	2.1331	79.0	(1,0,-1,3)
42.59	2.1228	8.6	(0,3,-3,4)

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Energy Properties

Formation Energy/atom

-0.60884

eV/atom

Energy/atom

-17.98746

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.9875

eV/atom

Volume/atom

14.94

Å³

c/a Ratio

2.1615

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 · 0.444

Element Family

3d-TM

Solute Fraction

0.556

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1858

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.8589

J/mol·K

Ω Parameter

0.9236

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.015%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2643

smaller = more stable mixing

VEC

7.611

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.888

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8554

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkwq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294060

Reference Citation

The crystal structure and related material properties of Dy3Ga6Ni8Ir were obtained from the Materials Project database (MP-ID: mp-3294060, 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_Dy3Ga6Ni8Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.06871648
_cell_length_b   8.79462653
_cell_length_c   8.79462724
_cell_angle_alpha   58.70405857
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy3Ga6Ni8Ir
_chemical_formula_sum   'Dy3 Ga6 Ni8 Ir1'
_cell_volume   268.90700222
_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  0.50000000  0.33447373  0.33428332  1.0
  Dy  Dy1  1  0.50000000  0.66571668  0.66552627  1.0
  Dy  Dy2  1  0.00000000  0.98685549  0.01314451  1.0
  Ga  Ga3  1  0.00000000  0.52433107  0.47566893  1.0
  Ga  Ga4  1  0.00000000  0.47969457  0.98986200  1.0
  Ga  Ga5  1  0.00000000  0.01013800  0.52030543  1.0
  Ga  Ga6  1  0.50000000  0.26649652  0.73350348  1.0
  Ga  Ga7  1  0.50000000  0.72546518  0.99337384  1.0
  Ga  Ga8  1  0.50000000  0.00662616  0.27453482  1.0
  Ni  Ni9  1  0.00000000  0.17607132  0.19749132  1.0
  Ni  Ni10  1  0.00000000  0.19939791  0.63282885  1.0
  Ni  Ni11  1  0.00000000  0.61293304  0.16580962  1.0
  Ni  Ni12  1  0.00000000  0.80250868  0.82392868  1.0
  Ni  Ni13  1  0.00000000  0.36717115  0.80060209  1.0
  Ni  Ni14  1  0.00000000  0.83419038  0.38706696  1.0
  Ni  Ni15  1  0.50000000  0.29201954  0.99640577  1.0
  Ni  Ni16  1  0.50000000  0.00359423  0.70798046  1.0
  Ir  Ir17  1  0.50000000  0.71221534  0.28778466  1.0

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