Zr3V2Ge3N

High-Entropy Materials HEA

MP-ID: mp-3292595 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Zr3V2Ge3N

MP-ID

mp-3292595

Elements

Sites

Density

7.3520

g/cm³

Volume

274.41

Å³

Cell a

7.7438

Cell b

7.7438

Cell c

5.2841

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
13.20	6.7063	1.7	(1,0,-1,0)
22.97	3.8719	2.3	(2,-1,-1,0)
22.97	3.8719	1.1	(1,1,-2,0)
33.93	2.6420	21.5	(0,0,0,2)
35.41	2.5347	3.4	(3,-2,-1,0)
35.41	2.5347	17.2	(3,-1,-2,0)
36.55	2.4582	5.8	(1,0,-1,2)
39.43	2.2854	100.0	(3,-1,-2,1)
40.35	2.2354	11.1	(3,0,-3,0)
40.35	2.2354	5.5	(0,3,-3,0)
41.37	2.1824	25.9	(2,-1,-1,2)
41.37	2.1824	13.0	(1,1,-2,2)
43.61	2.0753	1.1	(2,-2,0,2)
43.61	2.0753	2.1	(2,0,-2,2)
49.86	1.8291	1.6	(3,-2,-1,2)
49.86	1.8291	3.1	(3,-1,-2,2)
50.19	1.8178	1.6	(4,-2,-2,1)
50.19	1.8178	3.3	(2,2,-4,1)
52.13	1.7545	3.3	(4,-3,-1,1)
52.13	1.7545	6.7	(4,-1,-3,1)
54.75	1.6766	3.2	(4,0,-4,0)
54.75	1.6766	1.6	(0,4,-4,0)
59.17	1.5616	5.4	(4,-2,-2,2)
62.92	1.4772	2.7	(5,-2,-3,1)

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Energy Properties

Formation Energy/atom

-1.04695

eV/atom

Energy/atom

-17.39953

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.3995

eV/atom

Volume/atom

15.25

Å³

c/a Ratio

0.6824

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0056

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

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

0.3207

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.980%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5152

smaller = more stable mixing

VEC

4.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-54.543

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9455

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfish

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292595

Reference Citation

The crystal structure and related material properties of Zr3V2Ge3N were obtained from the Materials Project database (MP-ID: mp-3292595, 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_Zr3V2Ge3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.74377067
_cell_length_b   7.74377021
_cell_length_c   5.28407185
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001042
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr3V2Ge3N
_chemical_formula_sum   'Zr6 V4 Ge6 N2'
_cell_volume   274.41272140
_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  0.23747256  0.00000000  0.25000000  1.0
  Zr  Zr1  1  0.76252744  1.00000000  0.75000000  1.0
  Zr  Zr2  1  0.00000000  0.23747256  0.25000000  1.0
  Zr  Zr3  1  1.00000000  0.76252744  0.75000000  1.0
  Zr  Zr4  1  0.76252744  0.76252744  0.25000000  1.0
  Zr  Zr5  1  0.23747256  0.23747256  0.75000000  1.0
  V  V6  1  0.33333300  0.66666700  0.00000000  1.0
  V  V7  1  0.66666700  0.33333300  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
  Ge  Ge10  1  0.58900601  0.00000000  0.25000000  1.0
  Ge  Ge11  1  0.41099399  1.00000000  0.75000000  1.0
  Ge  Ge12  1  0.00000000  0.58900601  0.25000000  1.0
  Ge  Ge13  1  1.00000000  0.41099399  0.75000000  1.0
  Ge  Ge14  1  0.41099399  0.41099399  0.25000000  1.0
  Ge  Ge15  1  0.58900601  0.58900601  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

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