LiYbGaN2

High-Entropy Materials HEA

MP-ID: mp-3296506 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula

LiYbGaN2

MP-ID

mp-3296506

Elements

Sites

Density

8.1720

g/cm³

Volume

225.73

Å³

Cell a

6.8354

Cell b

5.6727

Cell c

5.8214

α Angle

90.03

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/c

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

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
15.62	5.6727	82.7	(0,1,0)
20.03	4.4320	9.5	(1,0,1)
20.34	4.3653	4.5	(1,1,0)
25.51	3.4918	17.5	(1,1,1)
30.33	2.9473	39.0	(2,0,1)
30.72	2.9107	17.5	(0,0,2)
31.54	2.8364	22.8	(0,2,0)
33.46	2.6780	6.0	(1,0,2)
34.23	2.6198	13.6	(1,2,0)
34.28	2.6156	100.0	(2,1,-1)
34.29	2.6151	58.1	(2,1,1)
34.63	2.5902	30.5	(0,1,-2)
34.64	2.5892	48.3	(0,1,2)
37.12	2.4221	5.1	(1,1,-2)
42.61	2.1218	2.3	(3,0,1)
44.32	2.0439	13.5	(2,2,-1)
44.33	2.0435	57.0	(2,2,1)
44.60	2.0319	29.0	(0,2,-2)
44.62	2.0309	6.0	(0,2,2)
45.65	1.9872	6.3	(3,1,1)
48.12	1.8909	19.4	(0,3,0)
51.44	1.7763	2.2	(3,2,0)
52.62	1.7394	4.1	(1,3,-1)
53.63	1.7089	19.8	(4,0,0)

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Energy Properties

Formation Energy/atom

-0.82348

eV/atom

Energy/atom

-14.54675

eV/atom

Energy above Hull

0.1398

eV/atom

Uncorrected Energy

-14.5468

eV/atom

Volume/atom

11.29

Å³

c/a Ratio

0.8517

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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

N · 0.400

Element Family

Metalloid-Nonmetal

Solute Fraction

0.600

Interstitial Fraction

0.400

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3322

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0757

J/mol·K

Ω Parameter

0.0640

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

33.277%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8999

smaller = more stable mixing

VEC

5.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-68.508

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfoms

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296506

Reference Citation

The crystal structure and related material properties of LiYbGaN2 were obtained from the Materials Project database (MP-ID: mp-3296506, 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_LiYbGaN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.83543094
_cell_length_b   5.67270236
_cell_length_c   5.82141692
_cell_angle_alpha   90.02641573
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiYbGaN2
_chemical_formula_sum   'Li4 Yb4 Ga4 N8'
_cell_volume   225.72754326
_cell_formula_units_Z   4
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  0.10674236  0.63402376  0.41215800  1.0
  Li  Li1  1  0.89325764  0.36597624  0.58784200  1.0
  Li  Li2  1  0.39325764  0.63402376  0.91215800  1.0
  Li  Li3  1  0.60674236  0.36597624  0.08784200  1.0
  Yb  Yb4  1  0.62657641  0.02021782  0.75696670  1.0
  Yb  Yb5  1  0.37342359  0.97978218  0.24303330  1.0
  Yb  Yb6  1  0.87342359  0.02021782  0.25696670  1.0
  Yb  Yb7  1  0.12657641  0.97978218  0.74303330  1.0
  Ga  Ga8  1  0.36066647  0.37262024  0.58001144  1.0
  Ga  Ga9  1  0.13933353  0.37262024  0.08001144  1.0
  Ga  Ga10  1  0.63933353  0.62737976  0.41998856  1.0
  Ga  Ga11  1  0.86066647  0.62737976  0.91998856  1.0
  N  N12  1  0.13624413  0.25465556  0.40412133  1.0
  N  N13  1  0.63624413  0.74534444  0.09587867  1.0
  N  N14  1  0.11287618  0.72591815  0.07139068  1.0
  N  N15  1  0.86375587  0.74534444  0.59587867  1.0
  N  N16  1  0.38712382  0.72591815  0.57139068  1.0
  N  N17  1  0.88712382  0.27408185  0.92860932  1.0
  N  N18  1  0.61287618  0.27408185  0.42860932  1.0
  N  N19  1  0.36375587  0.25465556  0.90412133  1.0

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