HfGaNi

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079860 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

HfGaNi

MP-ID

mp-1079860

Elements

Sites

Density

11.2568

g/cm³

Volume

135.82

Å³

Cell a

6.8128

Cell b

6.8128

Cell c

3.3789

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

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
15.02	5.9001	3.3	(1,0,-1,0)
26.16	3.4064	22.5	(2,-1,-1,0)
26.38	3.3789	7.5	(0,0,0,1)
30.30	2.9500	9.2	(2,0,-2,0)
30.30	2.9500	4.6	(2,-2,0,0)
30.49	2.9321	1.1	(1,0,-1,1)
37.49	2.3989	100.0	(2,-1,-1,1)
40.45	2.2300	12.5	(2,1,-3,0)
40.45	2.2300	25.0	(3,-1,-2,0)
40.60	2.2223	62.6	(2,0,-2,1)
46.16	1.9667	27.6	(3,0,-3,0)
48.94	1.8612	9.8	(3,-1,-2,1)
53.82	1.7032	2.4	(4,-2,-2,0)
54.30	1.6895	15.8	(0,0,0,2)
56.21	1.6364	6.1	(3,1,-4,0)
56.21	1.6364	12.1	(4,-1,-3,0)
60.91	1.5209	1.7	(2,2,-4,1)
60.91	1.5209	3.4	(4,-2,-2,1)
61.24	1.5135	4.7	(2,-1,-1,2)
63.13	1.4728	15.7	(4,-1,-3,1)
63.13	1.4728	7.9	(4,-3,-1,1)
63.45	1.4661	2.3	(2,0,-2,2)
63.45	1.4661	1.2	(2,-2,0,2)
69.44	1.3536	1.0	(3,2,-5,0)

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Energy Properties

Formation Energy/atom

-0.63998

eV/atom

Energy/atom

-6.89512

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.5409

eV/atom

Volume/atom

15.09

Å³

c/a Ratio

0.4960

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 · 0.333

Element Family

5d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.4057

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.488%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2671

smaller = more stable mixing

VEC

5.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-34.050

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.430

Family

Hf-rich Multi-Component

Matrix Element

Hf · 0.333

Related Tasks

Related computation task IDs (5)

aaadmotd aaadsyyb aaaemhhl aaaeuhps aaafcapo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079860

Reference Citation

The crystal structure and related material properties of HfGaNi were obtained from the Materials Project database (MP-ID: mp-1079860, 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…

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Raw CIF Data

# generated using pymatgen
data_HfGaNi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.81283490
_cell_length_b   6.81283490
_cell_length_c   3.37890289
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999355
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfGaNi
_chemical_formula_sum   'Hf3 Ga3 Ni3'
_cell_volume   135.81949105
_cell_formula_units_Z   3
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  0.40280839  0.40280839  0.50000000  1.0
  Hf  Hf1  1  0.59719161  0.00000000  0.50000000  1.0
  Hf  Hf2  1  0.00000000  0.59719161  0.50000000  1.0
  Ga  Ga3  1  0.73942139  0.73942139  -0.00000000  1.0
  Ga  Ga4  1  0.26057861  -0.00000000  0.00000000  1.0
  Ga  Ga5  1  -0.00000000  0.26057861  -0.00000000  1.0
  Ni  Ni6  1  0.66666700  0.33333300  0.00000000  1.0
  Ni  Ni7  1  0.33333300  0.66666700  -0.00000000  1.0
  Ni  Ni8  1  -0.00000000  0.00000000  0.50000000  1.0

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