LiYGa4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-11743 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

LiYGa4

MP-ID

mp-11743

Elements

Sites

Density

5.6319

g/cm³

Volume

110.49

Å³

Cell a

4.2991

Cell b

4.2991

Cell c

6.9031

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6m2

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
12.82	6.9031	12.4	(0,0,0,1)
23.90	3.7231	4.8	(1,-1,0,0)
23.90	3.7231	2.4	(1,0,-1,0)
25.81	3.4516	17.4	(0,0,0,2)
27.21	3.2769	41.5	(1,-1,0,1)
27.21	3.2769	20.8	(1,0,-1,1)
35.46	2.5312	100.0	(1,0,-1,2)
39.15	2.3010	5.9	(0,0,0,3)
42.03	2.1495	32.3	(1,-2,1,0)
42.03	2.1495	32.3	(1,1,-2,0)
42.03	2.1495	32.3	(2,-1,-1,0)
44.13	2.0523	1.1	(1,-2,1,1)
44.13	2.0523	2.2	(2,-1,-1,1)
46.39	1.9574	10.8	(0,1,-1,3)
46.39	1.9574	21.6	(1,0,-1,3)
49.99	1.8246	11.4	(1,1,-2,2)
49.99	1.8246	5.7	(2,-1,-1,2)
50.80	1.7973	7.1	(2,-2,0,1)
50.80	1.7973	3.6	(2,0,-2,1)
53.07	1.7258	5.0	(0,0,0,4)
56.14	1.6384	17.1	(2,-2,0,2)
56.14	1.6384	8.6	(2,0,-2,2)
58.78	1.5708	3.4	(1,-2,1,3)
58.78	1.5708	6.9	(2,-1,-1,3)

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Energy Properties

Formation Energy/atom

-0.49413

eV/atom

Energy/atom

-3.91586

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.9907

eV/atom

Volume/atom

18.41

Å³

c/a Ratio

1.6057

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 · 0.667

Element Family

PostTransition-Noble

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8676

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2129

J/mol·K

Ω Parameter

0.1417

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.491%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3418

smaller = more stable mixing

VEC

2.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-29.391

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.626

Family

Ga-rich Multi-Component

Matrix Element

Ga · 0.667

Related Tasks

Related computation task IDs (3)

aaacaxyb aaadsmyu aaaegwev

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-11743

Reference Citation

The crystal structure and related material properties of LiYGa4 were obtained from the Materials Project database (MP-ID: mp-11743, 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_LiYGa4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.29905747
_cell_length_b   4.29905876
_cell_length_c   6.90309039
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000554
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiYGa4
_chemical_formula_sum   'Li1 Y1 Ga4'
_cell_volume   110.48944688
_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
  Li  Li0  1  -0.00000000  -0.00000000  0.50000000  1.0
  Y  Y1  1  -0.00000000  -0.00000000  -0.00000000  1.0
  Ga  Ga2  1  0.33333300  0.66666700  0.31101203  1.0
  Ga  Ga3  1  0.66666700  0.33333300  0.77610137  1.0
  Ga  Ga4  1  0.33333300  0.66666700  0.68898797  1.0
  Ga  Ga5  1  0.66666700  0.33333300  0.22389863  1.0

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