LuZn(GaNi)2

High-Entropy Materials HEA

MP-ID: mp-3294627 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

LuZn(GaNi)2

MP-ID

mp-3294627

Elements

Sites

Density

9.2308

g/cm³

Volume

268.33

Å³

Cell a

8.7795

Cell b

8.7795

Cell c

4.0198

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
20.23	4.3897	7.9	(2,-1,-1,0)
23.40	3.8016	2.2	(2,0,-2,0)
25.06	3.5537	21.3	(1,0,-1,1)
25.06	3.5537	10.6	(1,-1,0,1)
30.15	2.9646	11.0	(2,-1,-1,1)
32.41	2.7621	79.0	(2,0,-2,1)
35.42	2.5344	38.6	(3,0,-3,0)
35.42	2.5344	19.3	(3,-3,0,0)
38.51	2.3378	100.0	(3,-1,-2,1)
41.13	2.1949	23.7	(2,2,-4,0)
41.13	2.1949	47.4	(4,-2,-2,0)
42.15	2.1439	89.1	(3,0,-3,1)
45.11	2.0099	55.0	(0,0,0,2)
47.18	1.9264	36.6	(4,-2,-2,1)
47.85	1.9008	4.6	(4,0,-4,0)
47.85	1.9008	2.3	(4,-4,0,0)
48.77	1.8674	4.8	(4,-1,-3,1)
49.90	1.8274	1.9	(2,-1,-1,2)
52.46	1.7443	6.3	(5,-2,-3,0)
52.46	1.7443	3.2	(5,-3,-2,0)
55.37	1.6592	1.6	(4,1,-5,0)
55.37	1.6592	3.2	(5,-1,-4,0)
57.60	1.6002	12.9	(5,-2,-3,1)
57.60	1.6002	2.6	(5,-3,-2,1)

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Energy Properties

Formation Energy/atom

-0.55513

eV/atom

Energy/atom

-16.19504

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.1950

eV/atom

Volume/atom

14.91

Å³

c/a Ratio

0.4579

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0005

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 · 0.333

Element Family

PostTransition-Noble

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3297

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0548

J/mol·K

Ω Parameter

0.8995

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.548%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2219

smaller = more stable mixing

VEC

6.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-13.681

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflsl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294627

Reference Citation

The crystal structure and related material properties of LuZn(GaNi)2 were obtained from the Materials Project database (MP-ID: mp-3294627, 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_LuZn(GaNi)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.77948716
_cell_length_b   8.77948735
_cell_length_c   4.01974936
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999187
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LuZn(GaNi)2
_chemical_formula_sum   'Lu3 Zn3 Ga6 Ni6'
_cell_volume   268.32920718
_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
  Lu  Lu0  1  0.66666700  0.33333300  0.50000000  1.0
  Lu  Lu1  1  0.33333300  0.66666700  0.50000000  1.0
  Lu  Lu2  1  0.00000000  0.00000000  0.00000000  1.0
  Zn  Zn3  1  0.29204586  0.29204586  0.50000000  1.0
  Zn  Zn4  1  0.70795414  1.00000000  0.50000000  1.0
  Zn  Zn5  1  1.00000000  0.70795414  0.50000000  1.0
  Ga  Ga6  1  0.49139928  0.49139928  0.00000000  1.0
  Ga  Ga7  1  0.50860072  0.00000000  0.00000000  1.0
  Ga  Ga8  1  0.00000000  0.50860072  0.00000000  1.0
  Ga  Ga9  1  0.70799261  0.70799261  0.50000000  1.0
  Ga  Ga10  1  0.29200739  1.00000000  0.50000000  1.0
  Ga  Ga11  1  1.00000000  0.29200739  0.50000000  1.0
  Ni  Ni12  1  0.82284418  0.18933436  0.00000000  1.0
  Ni  Ni13  1  0.81066564  0.63350982  0.00000000  1.0
  Ni  Ni14  1  0.36649018  0.17715582  0.00000000  1.0
  Ni  Ni15  1  0.18933436  0.82284418  0.00000000  1.0
  Ni  Ni16  1  0.63350982  0.81066564  0.00000000  1.0
  Ni  Ni17  1  0.17715582  0.36649018  0.00000000  1.0

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