Lu3Ga5Ni

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-973878 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

Lu3Ga5Ni

MP-ID

mp-973878

Elements

Sites

Density

9.6055

g/cm³

Volume

161.15

Å³

Cell a

6.7139

Cell b

6.7139

Cell c

4.1286

α Angle

90.00

β Angle

90.00

γ Angle

120.01

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
15.24	5.8138	1.6	(1,0,-1,0)
21.52	4.1286	12.8	(0,0,0,1)
26.48	3.3664	1.3	(1,-1,0,1)
26.48	3.3662	2.6	(1,0,-1,1)
26.55	3.3570	8.5	(1,-2,1,0)
26.55	3.3570	8.5	(2,-1,-1,0)
26.56	3.3564	8.4	(1,1,-2,0)
30.75	2.9074	6.0	(2,-2,0,0)
30.76	2.9069	12.0	(2,0,-2,0)
34.43	2.6046	100.0	(2,-1,-1,1)
34.44	2.6044	49.9	(1,1,-2,1)
37.85	2.3771	35.4	(2,-2,0,1)
37.85	2.3769	35.4	(0,2,-2,1)
37.85	2.3769	35.4	(2,0,-2,1)
41.07	2.1977	9.0	(2,-3,1,0)
41.07	2.1977	9.0	(3,-2,-1,0)
41.07	2.1976	9.0	(1,-3,2,0)
41.07	2.1976	9.0	(3,-1,-2,0)
41.08	2.1973	18.0	(2,1,-3,0)
43.86	2.0643	39.3	(0,0,0,2)
46.83	1.9400	2.7	(2,-3,1,1)
46.83	1.9400	2.7	(3,-2,-1,1)
46.83	1.9399	2.7	(1,-3,2,1)
46.83	1.9399	2.7	(3,-1,-2,1)

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Energy Properties

Formation Energy/atom

-0.65562

eV/atom

Energy/atom

-4.48736

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.1154

eV/atom

Volume/atom

17.91

Å³

c/a Ratio

0.6149

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

Ga · 0.556

Element Family

PostTransition-Noble

Solute Fraction

0.444

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9369

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.7893

J/mol·K

Ω Parameter

1.5804

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.597%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2642

smaller = more stable mixing

VEC

3.444

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.938

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8528

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.503

Family

Ga-rich Multi-Component

Matrix Element

Ga · 0.556

Related Tasks

Related computation task IDs (5)

aaadncmw aaadtala aaaemkju aaaerkoz aaafcsdc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-973878

Reference Citation

The crystal structure and related material properties of Lu3Ga5Ni were obtained from the Materials Project database (MP-ID: mp-973878, 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_Lu3Ga5Ni
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.71393231
_cell_length_b   6.71393329
_cell_length_c   4.12862609
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.01089926
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu3Ga5Ni
_chemical_formula_sum   'Lu3 Ga5 Ni1'
_cell_volume   161.15450718
_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
  Lu  Lu0  1  0.59306809  0.99996860  0.50000100  1.0
  Lu  Lu1  1  0.40699622  0.40699622  0.50000100  1.0
  Lu  Lu2  1  0.99996860  0.59306909  0.50000100  1.0
  Ga  Ga3  1  0.23647981  0.99995386  -0.00000000  1.0
  Ga  Ga4  1  0.99995486  0.23647981  -0.00000000  1.0
  Ga  Ga5  1  0.66669693  0.33333289  -0.00000000  1.0
  Ga  Ga6  1  0.33333389  0.66669693  -0.00000000  1.0
  Ga  Ga7  1  0.76359383  0.76359383  0.00000000  1.0
  Ni  Ni8  1  0.00000677  0.00000577  0.50000100  1.0

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