Hf3Nb2Ga3N

High-Entropy Materials HEA

MP-ID: mp-3296693 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Hf3Nb2Ga3N

MP-ID

mp-3296693

Elements

Sites

Density

10.7247

g/cm³

Volume

292.47

Å³

Cell a

7.8461

Cell b

7.8461

Cell c

5.4859

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
13.03	6.7949	10.3	(1,0,-1,0)
26.23	3.3975	1.4	(2,0,-2,0)
26.23	3.3975	2.8	(2,-2,0,0)
27.96	3.1911	8.8	(2,-1,-1,1)
27.96	3.1910	4.4	(1,-2,1,1)
32.65	2.7429	16.9	(0,0,0,2)
34.94	2.5682	27.9	(3,-1,-2,0)
35.29	2.5435	17.2	(1,0,-1,2)
38.71	2.3260	100.0	(3,-1,-2,1)
39.80	2.2650	4.4	(3,0,-3,0)
39.80	2.2650	8.9	(3,-3,0,0)
40.11	2.2480	36.3	(2,-1,-1,2)
48.56	1.8747	4.9	(3,-1,-2,2)
49.34	1.8470	4.1	(4,-2,-2,1)
49.34	1.8470	2.0	(2,-4,2,1)
53.98	1.6987	2.0	(4,0,-4,0)
53.98	1.6987	4.1	(4,-4,0,0)
55.44	1.6574	2.1	(2,-1,-1,3)
57.79	1.5955	6.4	(4,-2,-2,2)
57.79	1.5955	3.2	(2,-4,2,2)
61.88	1.4995	5.2	(5,-2,-3,1)
61.88	1.4995	2.6	(3,-5,2,1)
62.33	1.4896	16.5	(3,-1,-2,3)
62.33	1.4896	8.3	(2,-3,1,3)

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Energy Properties

Formation Energy/atom

-0.91831

eV/atom

Energy/atom

-26.29381

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-26.2938

eV/atom

Volume/atom

16.25

Å³

c/a Ratio

0.6992

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.6743

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002310

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Hf · 0.333

Element Family

5d-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

0.3778

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.718%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5081

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-44.836

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9455

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfotx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296693

Reference Citation

The crystal structure and related material properties of Hf3Nb2Ga3N were obtained from the Materials Project database (MP-ID: mp-3296693, 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_Hf3Nb2Ga3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.84606405
_cell_length_b   7.84606289
_cell_length_c   5.48584957
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999663
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Nb2Ga3N
_chemical_formula_sum   'Hf6 Nb4 Ga6 N2'
_cell_volume   292.46787837
_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
  Hf  Hf0  1  0.23216951  1.00000000  0.25000000  1.0
  Hf  Hf1  1  0.76783049  0.00000000  0.75000000  1.0
  Hf  Hf2  1  0.00000000  0.23216951  0.25000000  1.0
  Hf  Hf3  1  0.00000000  0.76783049  0.75000000  1.0
  Hf  Hf4  1  0.76783049  0.76783049  0.25000000  1.0
  Hf  Hf5  1  0.23216951  0.23216951  0.75000000  1.0
  Nb  Nb6  1  0.33333300  0.66666700  0.00000000  1.0
  Nb  Nb7  1  0.66666700  0.33333300  0.00000000  1.0
  Nb  Nb8  1  0.66666700  0.33333300  0.50000000  1.0
  Nb  Nb9  1  0.33333300  0.66666700  0.50000000  1.0
  Ga  Ga10  1  0.59298119  0.00000000  0.25000000  1.0
  Ga  Ga11  1  0.40701881  1.00000000  0.75000000  1.0
  Ga  Ga12  1  1.00000000  0.59298119  0.25000000  1.0
  Ga  Ga13  1  0.00000000  0.40701881  0.75000000  1.0
  Ga  Ga14  1  0.40701881  0.40701881  0.25000000  1.0
  Ga  Ga15  1  0.59298119  0.59298119  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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