YGa2Ni3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-30659 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

YGa2Ni3

MP-ID

mp-30659

Elements

Sites

Density

7.6410

g/cm³

Volume

263.67

Å³

Cell a

8.8553

Cell b

8.8553

Cell c

3.8827

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
20.05	4.4277	11.8	(2,-1,-1,0)
23.20	3.8345	1.0	(2,0,-2,0)
25.72	3.4640	6.8	(1,-1,0,1)
25.72	3.4640	3.4	(1,0,-1,1)
30.62	2.9192	1.2	(2,-1,-1,1)
30.85	2.8986	1.3	(3,-1,-2,0)
32.83	2.7283	22.2	(2,0,-2,1)
35.10	2.5563	40.0	(3,0,-3,0)
38.77	2.3227	36.3	(3,-1,-2,1)
40.76	2.2138	40.6	(4,-2,-2,0)
42.33	2.1351	100.0	(3,0,-3,1)
46.80	1.9413	40.1	(0,0,0,2)
47.26	1.9232	63.0	(4,-2,-2,1)
47.42	1.9172	1.4	(4,0,-4,0)
51.39	1.7779	1.9	(2,-1,-1,2)
51.98	1.7594	4.3	(5,-3,-2,0)
57.51	1.6025	1.8	(5,-2,-3,1)
59.82	1.5460	16.7	(3,0,-3,2)
62.98	1.4759	2.8	(3,-6,3,0)
62.98	1.4759	5.7	(6,-3,-3,0)
63.76	1.4596	19.7	(4,-2,-2,2)
65.42	1.4265	11.2	(5,0,-5,1)
67.95	1.3796	16.8	(6,-3,-3,1)
69.19	1.3578	1.2	(4,-6,2,1)

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Energy Properties

Formation Energy/atom

-0.53892

eV/atom

Energy/atom

-5.52320

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.7445

eV/atom

Volume/atom

14.65

Å³

c/a Ratio

0.4385

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

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

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

0.3657

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.489%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2463

smaller = more stable mixing

VEC

6.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-29.085

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.683

Family

Ni-based Alloy

Matrix Element

Ni · 0.500

Related Tasks

Related computation task IDs (5)

aaadngty aaadrjib aaaekrnp aaaermxl aaafxgdz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30659

Reference Citation

The crystal structure and related material properties of YGa2Ni3 were obtained from the Materials Project database (MP-ID: mp-30659, 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_YGa2Ni3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.85529387
_cell_length_b   8.85529445
_cell_length_c   3.88267349
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000160
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YGa2Ni3
_chemical_formula_sum   'Y3 Ga6 Ni9'
_cell_volume   263.67410471
_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
  Y  Y0  1  -0.00000000  -0.00000000  -0.00000000  1.0
  Y  Y1  1  0.33333300  0.66666700  0.50000000  1.0
  Y  Y2  1  0.66666700  0.33333300  0.50000000  1.0
  Ga  Ga3  1  0.31622210  0.31622210  0.50000000  1.0
  Ga  Ga4  1  0.68377790  -0.00000000  0.50000000  1.0
  Ga  Ga5  1  0.68377790  0.68377790  0.50000000  1.0
  Ga  Ga6  1  -0.00000000  0.31622210  0.50000000  1.0
  Ga  Ga7  1  0.00000000  0.68377790  0.50000000  1.0
  Ga  Ga8  1  0.31622210  0.00000000  0.50000000  1.0
  Ni  Ni9  1  0.17982228  0.35964256  0.00000000  1.0
  Ni  Ni10  1  0.82017772  0.64035744  -0.00000000  1.0
  Ni  Ni11  1  0.17982228  0.82017772  -0.00000000  1.0
  Ni  Ni12  1  0.64035744  0.82017772  -0.00000000  1.0
  Ni  Ni13  1  0.35964256  0.17982228  0.00000000  1.0
  Ni  Ni14  1  0.82017772  0.17982228  0.00000000  1.0
  Ni  Ni15  1  0.50000000  -0.00000000  -0.00000000  1.0
  Ni  Ni16  1  -0.00000000  0.50000000  -0.00000000  1.0
  Ni  Ni17  1  0.50000000  0.50000000  -0.00000000  1.0

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