ZrGaNi

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1078832 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

ZrGaNi

MP-ID

mp-1078832

Elements

Sites

Density

7.8246

g/cm³

Volume

139.84

Å³

Cell a

6.8579

Cell b

6.8579

Cell c

3.4332

α Angle

90.00

β Angle

90.00

γ Angle

120.00

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
25.99	3.4290	1.0	(2,-1,-1,0)
30.09	2.9696	3.3	(2,0,-2,0)
30.09	2.9696	1.7	(2,-2,0,0)
37.05	2.4262	100.0	(2,-1,-1,1)
40.15	2.2460	78.6	(2,0,-2,1)
40.17	2.2448	15.2	(2,1,-3,0)
40.17	2.2448	30.5	(3,-1,-2,0)
45.84	1.9797	25.3	(3,0,-3,0)
45.84	1.9797	12.7	(3,-3,0,0)
48.45	1.8788	20.9	(3,-1,-2,1)
53.37	1.7166	20.5	(0,0,0,2)
53.44	1.7145	2.5	(4,-2,-2,0)
55.81	1.6472	7.5	(4,-1,-3,0)
55.81	1.6472	3.7	(4,-3,-1,0)
60.34	1.5339	3.7	(4,-2,-2,1)
62.54	1.4851	13.0	(4,-1,-3,1)
62.56	1.4848	1.5	(4,0,-4,0)
68.85	1.3636	5.9	(2,1,-3,2)
68.85	1.3636	11.8	(3,-1,-2,2)
68.90	1.3628	1.5	(4,0,-4,1)
68.92	1.3625	2.0	(5,-2,-3,0)
72.94	1.2970	17.7	(3,0,-3,2)
73.00	1.2960	1.1	(4,1,-5,0)
73.00	1.2960	1.1	(5,-1,-4,0)

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Energy Properties

Formation Energy/atom

-0.64689

eV/atom

Energy/atom

-6.43220

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.0853

eV/atom

Volume/atom

15.54

Å³

c/a Ratio

0.5006

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

Zr · 0.333

Element Family

4d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.3239

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.785%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2532

smaller = more stable mixing

VEC

5.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-39.090

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.595

Family

Zr-rich Multi-Component

Matrix Element

Zr · 0.333

Related Tasks

Related computation task IDs (5)

aaadmsdo aaadswlv aaaemlxn aaaeumkm aaafbwil

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1078832

Reference Citation

The crystal structure and related material properties of ZrGaNi were obtained from the Materials Project database (MP-ID: mp-1078832, 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_ZrGaNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.85792977
_cell_length_b   6.85792977
_cell_length_c   3.43323968
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999261
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrGaNi
_chemical_formula_sum   'Zr3 Ga3 Ni3'
_cell_volume   139.83659951
_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
  Zr  Zr0  1  0.40352401  -0.00000000  0.50000000  1.0
  Zr  Zr1  1  -0.00000000  0.40352401  0.50000000  1.0
  Zr  Zr2  1  0.59647599  0.59647599  0.50000000  1.0
  Ga  Ga3  1  0.74102932  0.00000000  -0.00000000  1.0
  Ga  Ga4  1  0.00000000  0.74102932  -0.00000000  1.0
  Ga  Ga5  1  0.25897068  0.25897068  0.00000000  1.0
  Ni  Ni6  1  0.33333300  0.66666700  -0.00000000  1.0
  Ni  Ni7  1  0.66666700  0.33333300  0.00000000  1.0
  Ni  Ni8  1  0.00000000  0.00000000  0.50000000  1.0

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