HfGa5Ni

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1025176 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

HfGa5Ni

MP-ID

mp-1025176

Elements

Sites

Density

8.4497

g/cm³

Volume

115.12

Å³

Cell a

4.2079

Cell b

4.2079

Cell c

6.5017

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Packing Fraction

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
13.62	6.5017	10.9	(0,0,1)
21.11	4.2079	25.3	(1,0,0)
25.21	3.5326	1.4	(1,0,1)
27.44	3.2509	1.2	(0,0,2)
33.11	2.7056	42.6	(1,1,1)
34.88	2.5726	14.2	(1,0,2)
41.13	2.1949	100.0	(1,1,2)
41.67	2.1672	13.3	(0,0,3)
42.99	2.1040	52.4	(2,0,0)
45.30	2.0018	2.4	(2,0,1)
48.37	1.8818	5.7	(2,1,0)
56.50	1.6286	7.1	(2,1,2)
56.63	1.6254	5.5	(0,0,4)
61.12	1.5162	2.8	(1,0,4)
61.42	1.5096	16.7	(2,0,3)
62.42	1.4877	16.8	(2,2,0)
65.43	1.4265	3.4	(1,1,4)
66.68	1.4026	1.1	(3,0,0)
72.51	1.3036	8.9	(3,1,1)
73.54	1.2879	1.6	(3,0,2)
73.65	1.2863	9.9	(2,0,4)
77.51	1.2315	29.7	(3,1,2)
77.62	1.2301	2.8	(2,1,4)
77.88	1.2265	8.3	(2,2,3)

Get direct link

Energy Properties

Formation Energy/atom

-0.34553

eV/atom

Energy/atom

-4.75665

eV/atom

Energy above Hull

0.0268

eV/atom

Uncorrected Energy

-4.7567

eV/atom

Volume/atom

16.45

Å³

c/a Ratio

1.5451

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0027

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

K_VRH

90.233

GPa

G_VRH

32.425

GPa

Young's Modulus E

86.870

GPa

Poisson Ratio ν

0.340

Pugh Ratio K/G

2.783

Vickers Hardness Est.

1.622

GPa

Ductility

Brittle

Anisotropy

0.505

Lame λ

68.616

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ga · 0.714

Element Family

PostTransition-Noble

Solute Fraction

0.286

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7963

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.6205

J/mol·K

Ω Parameter

0.3087

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.164%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1875

smaller = more stable mixing

VEC

4.143

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-17.613

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7248

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.638

Family

Ga-rich Multi-Component

Matrix Element

Ga · 0.714

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.5050

Homogeneous Poisson ν

0.3400

Debye Temperature

257.4

Sound Velocity

2,199.4

m/s

Homogeneity

0.3400

Related Tasks

Related computation task IDs (5)

aaaddknv aaadmmfg aaadsukx aaaeurjz aaafwygd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025176

Reference Citation

The crystal structure and related material properties of HfGa5Ni were obtained from the Materials Project database (MP-ID: mp-1025176, 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_HfGa5Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.20789200
_cell_length_b   4.20789200
_cell_length_c   6.50173200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HfGa5Ni
_chemical_formula_sum   'Hf1 Ga5 Ni1'
_cell_volume   115.12197545
_cell_formula_units_Z   1
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  0.00000000  0.00000000  0.00000000  1.0
  Ga  Ga1  1  0.00000000  0.50000000  0.29744200  1.0
  Ga  Ga2  1  0.00000000  0.50000000  0.70255800  1.0
  Ga  Ga3  1  0.50000000  0.00000000  0.29744200  1.0
  Ga  Ga4  1  0.50000000  0.00000000  0.70255800  1.0
  Ga  Ga5  1  0.50000000  0.50000000  0.00000000  1.0
  Ni  Ni6  1  0.00000000  0.00000000  0.50000000  1.0

Get direct link