Zr3V2Ga3N

High-Entropy Materials HEA

MP-ID: mp-3292481 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Zr3V2Ga3N

MP-ID

mp-3292481

Elements

Sites

Density

7.0353

g/cm³

Volume

282.64

Å³

Cell a

7.8118

Cell b

7.8118

Cell c

5.3481

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
13.09	6.7652	5.2	(1,0,-1,0)
22.77	3.9059	3.4	(2,-1,-1,0)
22.77	3.9059	1.7	(1,1,-2,0)
28.29	3.1542	1.6	(2,-1,-1,1)
33.51	2.6740	42.1	(0,0,0,2)
35.09	2.5570	21.3	(3,-1,-2,0)
35.09	2.5570	21.3	(2,1,-3,0)
36.12	2.4868	12.9	(1,0,-1,2)
39.05	2.3069	100.0	(3,-1,-2,1)
39.05	2.3069	100.0	(2,1,-3,1)
39.98	2.2551	9.9	(3,-3,0,0)
39.98	2.2551	19.8	(3,0,-3,0)
40.90	2.2065	74.8	(2,-1,-1,2)
43.12	2.0977	2.1	(2,-2,0,2)
43.12	2.0977	4.2	(2,0,-2,2)
48.52	1.8763	1.9	(4,-1,-3,0)
49.31	1.8481	10.1	(3,-1,-2,2)
49.70	1.8345	7.7	(4,-2,-2,1)
49.70	1.8345	3.8	(2,2,-4,1)
51.62	1.7705	8.4	(4,-1,-3,1)
51.62	1.7705	8.4	(3,1,-4,1)
54.23	1.6913	3.1	(4,-4,0,0)
54.23	1.6913	3.1	(4,0,-4,0)
54.23	1.6913	3.1	(0,4,-4,0)

Get direct link

Energy Properties

Formation Energy/atom

-0.87899

eV/atom

Energy/atom

-16.42184

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.4218

eV/atom

Volume/atom

15.70

Å³

c/a Ratio

0.6846

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.9996

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.014150

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

0.2891

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.049%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4981

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-49.095

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9455

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfinx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292481

Reference Citation

The crystal structure and related material properties of Zr3V2Ga3N were obtained from the Materials Project database (MP-ID: mp-3292481, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Zr3V2Ga3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.81179778
_cell_length_b   7.81179716
_cell_length_c   5.34808970
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001091
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3V2Ga3N
_chemical_formula_sum   'Zr6 V4 Ga6 N2'
_cell_volume   282.63843360
_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  0.23433137  1.00000000  0.25000000  1.0
  Zr  Zr1  1  1.00000000  0.23433137  0.25000000  1.0
  Zr  Zr2  1  0.76566863  0.76566863  0.25000000  1.0
  Zr  Zr3  1  0.76566863  0.00000000  0.75000000  1.0
  Zr  Zr4  1  0.00000000  0.76566863  0.75000000  1.0
  Zr  Zr5  1  0.23433137  0.23433137  0.75000000  1.0
  V  V6  1  0.66666700  0.33333300  0.00000000  1.0
  V  V7  1  0.33333300  0.66666700  0.00000000  1.0
  V  V8  1  0.66666700  0.33333300  0.50000000  1.0
  V  V9  1  0.33333300  0.66666700  0.50000000  1.0
  Ga  Ga10  1  0.58844970  0.00000000  0.25000000  1.0
  Ga  Ga11  1  0.00000000  0.58844970  0.25000000  1.0
  Ga  Ga12  1  0.41155030  0.41155030  0.25000000  1.0
  Ga  Ga13  1  0.41155030  1.00000000  0.75000000  1.0
  Ga  Ga14  1  1.00000000  0.41155030  0.75000000  1.0
  Ga  Ga15  1  0.58844970  0.58844970  0.75000000  1.0
  N  N16  1  0.00000000  0.00000000  0.00000000  1.0
  N  N17  1  0.00000000  0.00000000  0.50000000  1.0

Get direct link