HoZr(Ga2Ni)2

High-Entropy Materials HEA

MP-ID: mp-3249827 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

HoZr(Ga2Ni)2

MP-ID

mp-3249827

Elements

Sites

Density

8.5126

g/cm³

Volume

127.27

Å³

Cell a

5.2546

Cell b

5.2546

Cell c

6.4185

α Angle

90.00

β Angle

90.00

γ Angle

134.10

Space Group

Amm2

Point Group

mm2

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
13.80	6.4185	5.3	(0,0,1)
18.34	4.8386	2.6	(1,-1,0)
23.02	3.8638	3.9	(1,-1,1)
23.58	3.7735	5.4	(1,0,0)
27.42	3.2530	9.6	(1,0,1)
27.80	3.2093	6.8	(0,0,2)
33.51	2.6745	3.6	(1,-1,2)
35.41	2.5347	13.1	(2,-1,0)
36.76	2.4447	100.0	(1,0,2)
37.16	2.4193	13.6	(2,-2,0)
38.17	2.3575	39.1	(1,-2,1)
38.17	2.3575	39.1	(2,-1,1)
39.82	2.2638	33.8	(2,-2,1)
44.20	2.0490	39.1	(1,1,0)
45.61	1.9891	22.2	(2,-1,2)
46.40	1.9568	21.0	(1,-1,3)
47.04	1.9319	6.2	(2,-2,2)
48.94	1.8612	9.4	(1,0,3)
53.03	1.7270	2.2	(1,1,2)
56.27	1.6349	7.7	(2,-1,3)
56.59	1.6265	1.7	(2,0,2)
57.43	1.6046	8.5	(0,0,4)
57.50	1.6027	6.3	(2,-2,3)
59.08	1.5636	3.5	(1,-3,0)

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Energy Properties

Formation Energy/atom

-0.67740

eV/atom

Energy/atom

-16.34811

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.3481

eV/atom

Volume/atom

15.91

Å³

c/a Ratio

1.2215

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

1.2130

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0849

J/mol·K

Ω Parameter

0.5154

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.909%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2486

smaller = more stable mixing

VEC

5.875

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-20.863

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8750

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcxlj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3249827

Reference Citation

The crystal structure and related material properties of HoZr(Ga2Ni)2 were obtained from the Materials Project database (MP-ID: mp-3249827, 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_HoZr(Ga2Ni)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.25458323
_cell_length_b   5.25458365
_cell_length_c   6.41852557
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   134.09885718
_symmetry_Int_Tables_number   1
_chemical_formula_structural   HoZr(Ga2Ni)2
_chemical_formula_sum   'Ho1 Zr1 Ga4 Ni2'
_cell_volume   127.26854716
_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
  Ho  Ho0  1  0.42432938  0.57567062  0.75000000  1.0
  Zr  Zr1  1  0.57679108  0.42320892  0.25000000  1.0
  Ga  Ga2  1  0.86182469  0.13817531  0.44515825  1.0
  Ga  Ga3  1  0.13561266  0.86438734  0.54593395  1.0
  Ga  Ga4  1  0.86182469  0.13817531  0.05484175  1.0
  Ga  Ga5  1  0.13561266  0.86438734  0.95406605  1.0
  Ni  Ni6  1  0.29611011  0.70388989  0.25000000  1.0
  Ni  Ni7  1  0.70789471  0.29210529  0.75000000  1.0

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