HoZnGa3Ni

High-Entropy Materials HEA

MP-ID: mp-3248444 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

HoZnGa3Ni

MP-ID

mp-3248444

Elements

Sites

Density

8.4351

g/cm³

Volume

196.15

Å³

Cell a

7.8471

Cell b

7.8471

Cell c

6.3416

α Angle

90.00

β Angle

90.00

γ Angle

149.85

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

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
11.68	7.5769	5.3	(1,-1,0)
18.24	4.8631	6.9	(1,-1,1)
22.56	3.9417	6.8	(1,0,0)
23.48	3.7885	3.3	(2,-2,0)
26.63	3.3478	7.9	(1,0,1)
28.10	3.1750	3.1	(2,-1,0)
28.14	3.1708	5.9	(0,0,2)
31.51	2.8391	6.0	(2,-1,1)
31.51	2.8391	6.0	(1,-2,1)
35.54	2.5256	2.2	(3,-3,0)
36.36	2.4707	100.0	(1,0,2)
36.94	2.4334	22.5	(3,-2,0)
36.94	2.4334	22.5	(2,-3,0)
36.97	2.4315	15.9	(2,-2,2)
38.36	2.3464	35.9	(3,-3,1)
39.67	2.2719	43.1	(3,-2,1)
40.19	2.2436	21.1	(2,-1,2)
44.38	2.0411	38.5	(1,1,0)
44.50	2.0361	8.4	(1,-1,3)
45.94	1.9755	18.4	(3,-3,2)
47.07	1.9305	1.1	(3,-2,2)
47.07	1.9305	1.1	(2,-3,2)
48.36	1.8821	1.3	(2,0,1)
48.89	1.8629	3.1	(1,0,3)

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Energy Properties

Formation Energy/atom

-0.54709

eV/atom

Energy/atom

-15.23076

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.2308

eV/atom

Volume/atom

16.35

Å³

c/a Ratio

0.8082

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

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

Ga · 0.500

Element Family

PostTransition-Noble

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2425

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.3298

J/mol·K

Ω Parameter

0.7353

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.660%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2250

smaller = more stable mixing

VEC

7.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.855

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8962

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcvke

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3248444

Reference Citation

The crystal structure and related material properties of HoZnGa3Ni were obtained from the Materials Project database (MP-ID: mp-3248444, 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_HoZnGa3Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.84704596
_cell_length_b   7.84704531
_cell_length_c   6.34163125
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   149.84627695
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HoZnGa3Ni
_chemical_formula_sum   'Ho2 Zn2 Ga6 Ni2'
_cell_volume   196.15315591
_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
  Ho  Ho0  1  0.87655229  0.12344771  0.25000000  1.0
  Ho  Ho1  1  0.12344771  0.87655229  0.75000000  1.0
  Zn  Zn2  1  0.50000000  0.50000000  0.00000000  1.0
  Zn  Zn3  1  0.50000000  0.50000000  0.50000000  1.0
  Ga  Ga4  1  0.31659792  0.68340208  0.54871399  1.0
  Ga  Ga5  1  0.06741688  0.93258312  0.25000000  1.0
  Ga  Ga6  1  0.68340208  0.31659792  0.45128601  1.0
  Ga  Ga7  1  0.68340208  0.31659792  0.04871399  1.0
  Ga  Ga8  1  0.31659792  0.68340208  0.95128601  1.0
  Ga  Ga9  1  0.93258312  0.06741688  0.75000000  1.0
  Ni  Ni10  1  0.77916047  0.22083953  0.75000000  1.0
  Ni  Ni11  1  0.22083953  0.77916047  0.25000000  1.0

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