Y2Mg(Al3Ni2)3

High-Entropy Materials HEA

MP-ID: mp-3294752 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

Y2Mg(Al3Ni2)3

MP-ID

mp-3294752

Elements

Sites

Density

4.8110

g/cm³

Volume

275.13

Å³

Cell a

8.8862

Cell b

8.8862

Cell c

4.0232

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6/mmm

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
11.50	7.6957	7.1	(1,0,-1,0)
19.98	4.4431	1.8	(2,-1,-1,0)
22.09	4.0232	15.5	(0,0,0,1)
23.11	3.8479	53.7	(2,0,-2,0)
23.11	3.8479	26.9	(0,2,-2,0)
24.97	3.5654	33.7	(1,0,-1,1)
29.96	2.9823	100.0	(2,-1,-1,1)
32.19	2.7808	2.4	(2,0,-2,1)
34.98	2.5652	6.8	(3,-3,0,0)
34.98	2.5652	13.6	(3,0,-3,0)
38.18	2.3572	92.8	(3,-1,-2,1)
40.61	2.2216	93.7	(4,-2,-2,0)
40.61	2.2216	46.8	(2,2,-4,0)
41.76	2.1630	99.9	(3,0,-3,1)
41.76	2.1630	50.0	(0,3,-3,1)
45.07	2.0116	68.3	(0,0,0,2)
46.71	1.9448	23.8	(4,-2,-2,1)
46.71	1.9448	47.7	(2,2,-4,1)
48.27	1.8855	5.6	(4,-1,-3,1)
51.25	1.7827	17.6	(2,0,-2,2)
51.78	1.7655	4.1	(5,-2,-3,0)
51.78	1.7655	8.1	(3,2,-5,0)
52.74	1.7357	1.6	(4,0,-4,1)
56.96	1.6167	5.1	(5,-2,-3,1)

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Energy Properties

Formation Energy/atom

-0.64736

eV/atom

Energy/atom

-10.49601

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-10.4960

eV/atom

Volume/atom

15.28

Å³

c/a Ratio

0.4527

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0015

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

Al · 0.500

Element Family

PostTransition-Noble

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1175

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.2908

J/mol·K

Ω Parameter

0.3994

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.951%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2243

smaller = more stable mixing

VEC

5.278

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-30.099

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8061

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflxg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294752

Reference Citation

The crystal structure and related material properties of Y2Mg(Al3Ni2)3 were obtained from the Materials Project database (MP-ID: mp-3294752, 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_Y2Mg(Al3Ni2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.88624018
_cell_length_b   8.88623930
_cell_length_c   4.02317077
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000690
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2Mg(Al3Ni2)3
_chemical_formula_sum   'Y2 Mg1 Al9 Ni6'
_cell_volume   275.12820855
_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
  Y  Y0  1  0.33333300  0.66666700  0.50000000  1.0
  Y  Y1  1  0.66666700  0.33333300  0.50000000  1.0
  Mg  Mg2  1  0.00000000  0.00000000  0.00000000  1.0
  Al  Al3  1  1.00000000  0.29700294  0.50000000  1.0
  Al  Al4  1  0.00000000  0.50000000  0.00000000  1.0
  Al  Al5  1  0.50000000  0.50000000  0.00000000  1.0
  Al  Al6  1  0.50000000  0.00000000  0.00000000  1.0
  Al  Al7  1  0.70299706  0.00000000  0.50000000  1.0
  Al  Al8  1  0.70299706  0.70299706  0.50000000  1.0
  Al  Al9  1  0.29700294  1.00000000  0.50000000  1.0
  Al  Al10  1  0.00000000  0.70299706  0.50000000  1.0
  Al  Al11  1  0.29700294  0.29700294  0.50000000  1.0
  Ni  Ni12  1  0.82457756  0.17542244  0.00000000  1.0
  Ni  Ni13  1  0.82457756  0.64915612  0.00000000  1.0
  Ni  Ni14  1  0.17542244  0.82457756  0.00000000  1.0
  Ni  Ni15  1  0.64915612  0.82457756  0.00000000  1.0
  Ni  Ni16  1  0.35084388  0.17542244  0.00000000  1.0
  Ni  Ni17  1  0.17542244  0.35084388  0.00000000  1.0

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