Zr3Nb2Ga3N

High-Entropy Materials HEA

MP-ID: mp-3296070 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Zr3Nb2Ga3N

MP-ID

mp-3296070

Elements

Sites

Density

7.5286

g/cm³

Volume

301.14

Å³

Cell a

7.9360

Cell b

7.9360

Cell c

5.5212

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mcm

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
22.41	3.9680	2.2	(2,-1,-1,0)
32.43	2.7606	12.7	(0,0,0,2)
34.53	2.5977	33.6	(3,-1,-2,0)
35.03	2.5617	15.1	(1,0,-1,2)
38.29	2.3505	100.0	(3,-1,-2,1)
39.33	2.2909	28.1	(3,0,-3,0)
39.78	2.2661	66.8	(2,-1,-1,2)
41.98	2.1522	7.0	(2,0,-2,2)
45.73	1.9840	2.3	(4,-2,-2,0)
47.71	1.9062	1.4	(3,1,-4,0)
47.71	1.9062	2.8	(4,-1,-3,0)
48.77	1.8671	7.1	(4,-2,-2,1)
50.66	1.8018	7.3	(4,-1,-3,1)
51.86	1.7629	1.3	(3,0,-3,2)
53.32	1.7182	2.4	(4,0,-4,0)
57.18	1.6111	13.8	(4,-2,-2,2)
61.13	1.5161	1.6	(3,2,-5,1)
61.13	1.5161	3.1	(5,-2,-3,1)
61.78	1.5017	23.6	(3,-1,-2,3)
61.86	1.4998	2.0	(1,4,-5,0)
61.86	1.4998	10.1	(5,-1,-4,0)
63.81	1.4587	12.2	(4,0,-4,2)
67.91	1.3803	8.0	(0,0,0,4)
68.23	1.3746	1.7	(0,5,-5,0)

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Energy Properties

Formation Energy/atom

-0.94785

eV/atom

Energy/atom

-18.85614

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.8561

eV/atom

Volume/atom

16.73

Å³

c/a Ratio

0.6957

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.6487

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002150

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

0.111

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3108

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.8979

J/mol·K

Ω Parameter

0.3232

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.875%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4998

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-48.169

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9455

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnvy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296070

Reference Citation

The crystal structure and related material properties of Zr3Nb2Ga3N were obtained from the Materials Project database (MP-ID: mp-3296070, 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_Zr3Nb2Ga3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.93603447
_cell_length_b   7.93603459
_cell_length_c   5.52118440
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999538
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3Nb2Ga3N
_chemical_formula_sum   'Zr6 Nb4 Ga6 N2'
_cell_volume   301.14107890
_cell_formula_units_Z   2
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  0.23209041  1.00000000  0.75000000  1.0
  Zr  Zr1  1  0.76790959  0.00000000  0.25000000  1.0
  Zr  Zr2  1  1.00000000  0.23209041  0.75000000  1.0
  Zr  Zr3  1  0.00000000  0.76790959  0.25000000  1.0
  Zr  Zr4  1  0.76790959  0.76790959  0.75000000  1.0
  Zr  Zr5  1  0.23209041  0.23209041  0.25000000  1.0
  Nb  Nb6  1  0.33333300  0.66666700  0.50000000  1.0
  Nb  Nb7  1  0.66666700  0.33333300  0.50000000  1.0
  Nb  Nb8  1  0.66666700  0.33333300  0.00000000  1.0
  Nb  Nb9  1  0.33333300  0.66666700  0.00000000  1.0
  Ga  Ga10  1  0.59138335  0.00000000  0.75000000  1.0
  Ga  Ga11  1  0.40861665  1.00000000  0.25000000  1.0
  Ga  Ga12  1  0.00000000  0.59138335  0.75000000  1.0
  Ga  Ga13  1  1.00000000  0.40861665  0.25000000  1.0
  Ga  Ga14  1  0.40861665  0.40861665  0.75000000  1.0
  Ga  Ga15  1  0.59138335  0.59138335  0.25000000  1.0
  N  N16  1  0.00000000  0.00000000  0.50000000  1.0
  N  N17  1  0.00000000  0.00000000  0.00000000  1.0

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