Y2GaNi2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1070755 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Y2GaNi2

MP-ID

mp-1070755

Elements

Sites

Density

6.6075

g/cm³

Volume

91.71

Å³

Cell a

5.3352

Cell b

5.3352

Cell c

5.3352

α Angle

133.98

β Angle

120.05

γ Angle

78.74

Space Group

Immm

Point Group

mmm

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
21.55	4.1244	4.4	(1,1,-1)
27.14	3.2851	15.4	(0,0,1)
33.62	2.6654	7.9	(1,-1,1)
34.92	2.5696	100.0	(1,1,0)
36.78	2.4437	31.1	(2,1,-1)
39.24	2.2957	25.3	(1,2,-1)
40.29	2.2386	24.3	(2,0,0)
41.68	2.1671	69.6	(1,0,1)
43.39	2.0856	35.3	(1,-1,-1)
43.91	2.0622	16.7	(2,2,-2)
52.62	1.7395	1.7	(2,1,0)
52.69	1.7371	1.0	(2,-1,1)
55.98	1.6425	3.7	(0,0,2)
56.27	1.6348	4.8	(1,-1,2)
58.15	1.5864	15.9	(1,2,0)
58.57	1.5760	2.8	(3,2,-2)
60.33	1.5341	2.8	(2,3,-2)
60.69	1.5260	13.6	(1,1,1)
60.96	1.5198	11.1	(2,0,1)
62.20	1.4924	10.5	(3,0,0)
63.43	1.4664	10.5	(1,3,-1)
68.22	1.3748	3.5	(3,3,-3)
70.68	1.3327	7.2	(2,-2,2)
70.87	1.3296	30.1	(3,2,-1)

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Energy Properties

Formation Energy/atom

-0.54102

eV/atom

Energy/atom

-6.06233

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.7622

eV/atom

Volume/atom

18.34

Å³

c/a Ratio

1.0000

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

Y · 0.400

Element Family

4d-TM

Solute Fraction

0.600

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

0.3809

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.463%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3238

smaller = more stable mixing

VEC

5.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-33.883

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.468

Family

Y-rich Multi-Component

Matrix Element

Y · 0.400

Related Tasks

Related computation task IDs (5)

aaaciyeo aaaemffz aaaeuijj aaafaxsx aaafxhdz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1070755

Reference Citation

The crystal structure and related material properties of Y2GaNi2 were obtained from the Materials Project database (MP-ID: mp-1070755, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Y2GaNi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33521253
_cell_length_b   5.33521253
_cell_length_c   5.33521253
_cell_angle_alpha   133.97780758
_cell_angle_beta   120.05368935
_cell_angle_gamma   78.74411906
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2GaNi2
_chemical_formula_sum   'Y2 Ga1 Ni2'
_cell_volume   91.70907274
_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  0.70212652  0.20212652  0.50000000  1.0
  Y  Y1  1  0.29787348  0.79787348  0.50000000  1.0
  Ga  Ga2  1  0.00000000  0.00000000  -0.00000000  1.0
  Ni  Ni3  1  0.26759145  0.50000000  0.76759145  1.0
  Ni  Ni4  1  0.73240855  0.50000000  0.23240855  1.0

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