Hf3Nb2Ga3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-30644 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Hf3Nb2Ga3

MP-ID

mp-30644

Elements

Sites

Density

10.5054

g/cm³

Volume

294.15

Å³

Cell a

7.8943

Cell b

7.8943

Cell c

5.4501

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
12.95	6.8367	4.2	(1,0,-1,0)
22.53	3.9471	2.5	(1,1,-2,0)
22.53	3.9471	1.2	(2,-1,-1,0)
26.07	3.4183	13.2	(2,0,-2,0)
27.91	3.1968	18.9	(1,1,-2,1)
27.91	3.1968	9.4	(2,-1,-1,1)
32.87	2.7251	29.1	(0,0,0,2)
34.72	2.5840	13.6	(2,-3,1,0)
34.72	2.5840	27.3	(3,-1,-2,0)
35.46	2.5314	25.6	(1,0,-1,2)
38.56	2.3349	50.0	(2,-3,1,1)
38.56	2.3349	100.0	(3,-1,-2,1)
39.55	2.2789	38.4	(3,0,-3,0)
40.21	2.2425	45.1	(1,1,-2,2)
40.21	2.2425	22.6	(2,-1,-1,2)
48.55	1.8751	3.8	(3,-1,-2,2)
49.09	1.8557	1.1	(2,-4,2,1)
49.09	1.8557	2.2	(4,-2,-2,1)
51.00	1.7909	4.7	(4,-1,-3,1)
53.62	1.7092	10.2	(4,0,-4,0)
55.70	1.6503	4.4	(2,-1,-1,3)
57.67	1.5984	17.3	(4,-2,-2,2)
58.88	1.5684	1.1	(3,-5,2,0)
58.88	1.5684	1.1	(5,-2,-3,0)

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Energy Properties

Formation Energy/atom

-0.53684

eV/atom

Energy/atom

-27.94318

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.9432

eV/atom

Volume/atom

18.38

Å³

c/a Ratio

0.6904

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

Hf · 0.375

Element Family

5d-TM

Solute Fraction

0.625

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0822

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9974

J/mol·K

Ω Parameter

2.5094

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.088%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2217

smaller = more stable mixing

VEC

3.875

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.242

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9851

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.450

Family

Hf-rich Multi-Component

Matrix Element

Hf · 0.375

Related Tasks

Related computation task IDs (5)

aaadnmab aaadraew aaaelomq aaaermxx aaafspwq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30644

Reference Citation

The crystal structure and related material properties of Hf3Nb2Ga3 were obtained from the Materials Project database (MP-ID: mp-30644, 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_Hf3Nb2Ga3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.89428425
_cell_length_b   7.89428533
_cell_length_c   5.45011881
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999971
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Hf3Nb2Ga3
_chemical_formula_sum   'Hf6 Nb4 Ga6'
_cell_volume   294.14548203
_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  0.75341371  0.75341371  0.25000000  1.0
  Hf  Hf1  1  0.75341371  -0.00000000  0.75000000  1.0
  Hf  Hf2  1  -0.00000000  0.24658629  0.25000000  1.0
  Hf  Hf3  1  0.24658629  0.24658629  0.75000000  1.0
  Hf  Hf4  1  0.24658629  0.00000000  0.25000000  1.0
  Hf  Hf5  1  0.00000000  0.75341371  0.75000000  1.0
  Nb  Nb6  1  0.66666700  0.33333300  0.00000000  1.0
  Nb  Nb7  1  0.66666700  0.33333300  0.50000000  1.0
  Nb  Nb8  1  0.33333300  0.66666700  0.50000000  1.0
  Nb  Nb9  1  0.33333300  0.66666700  0.00000000  1.0
  Ga  Ga10  1  0.60460239  -0.00000000  0.25000000  1.0
  Ga  Ga11  1  0.60460239  0.60460239  0.75000000  1.0
  Ga  Ga12  1  -0.00000000  0.39539761  0.75000000  1.0
  Ga  Ga13  1  0.00000000  0.60460239  0.25000000  1.0
  Ga  Ga14  1  0.39539761  0.39539761  0.25000000  1.0
  Ga  Ga15  1  0.39539761  0.00000000  0.75000000  1.0

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