YLuThGa2

High-Entropy Materials HEA

MP-ID: mp-3252429 · Space group: Pmc2_1 (#26)

Materials Project API

Basic Information

Formula

YLuThGa2

MP-ID

mp-3252429

Elements

Sites

Density

8.2844

g/cm³

Volume

254.71

Å³

Cell a

7.5911

Cell b

7.6021

Cell c

4.4137

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmc2_1

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
11.64	7.6021	27.9	(0,1,0)
16.50	5.3716	9.1	(1,1,0)
23.30	3.8170	15.6	(0,1,1)
23.44	3.7955	6.1	(2,0,0)
26.13	3.4102	48.8	(1,1,1)
26.22	3.3988	16.3	(1,2,0)
26.24	3.3958	16.1	(2,1,0)
31.05	2.8802	68.8	(0,2,1)
31.08	2.8778	76.3	(2,0,1)
33.27	2.6929	100.0	(1,2,1)
33.29	2.6914	98.3	(2,1,1)
33.36	2.6858	36.0	(2,2,0)
37.41	2.4037	52.6	(1,3,0)
37.46	2.4009	48.9	(3,1,0)
39.27	2.2944	4.2	(2,2,1)
40.89	2.2068	51.1	(0,0,2)
42.66	2.1193	2.8	(0,1,2)
42.84	2.1109	10.2	(1,3,1)
42.88	2.1090	4.5	(3,1,1)
42.91	2.1075	4.5	(2,3,0)
42.94	2.1063	7.2	(3,2,0)
44.38	2.0413	1.7	(1,1,2)
47.67	1.9078	2.1	(2,0,2)
47.83	1.9018	2.1	(2,3,1)

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Energy Properties

Formation Energy/atom

-0.61830

eV/atom

Energy/atom

-31.56916

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-31.5692

eV/atom

Volume/atom

25.47

Å³

c/a Ratio

0.5814

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 · 0.400

Element Family

PostTransition-Noble

Solute Fraction

0.600

Interstitial Fraction

0.000

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

1.7235

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.234%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2690

smaller = more stable mixing

VEC

2.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.283

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9610

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahdbhl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3252429

Reference Citation

The crystal structure and related material properties of YLuThGa2 were obtained from the Materials Project database (MP-ID: mp-3252429, 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_YLuThGa2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.59108086
_cell_length_b   7.60211096
_cell_length_c   4.41367284
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YLuThGa2
_chemical_formula_sum   'Y2 Lu2 Th2 Ga4'
_cell_volume   254.70528712
_cell_formula_units_Z   2
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
  Y  Y0  1  0.67646800  0.17593130  0.50000000  1.0
  Y  Y1  1  0.17646800  0.32406870  0.50000000  1.0
  Lu  Lu2  1  0.99995488  0.00411097  0.00000000  1.0
  Lu  Lu3  1  0.49995488  0.49588903  0.00000000  1.0
  Th  Th4  1  0.82560401  0.67202038  0.50000000  1.0
  Th  Th5  1  0.32560401  0.82797962  0.50000000  1.0
  Ga  Ga6  1  0.87675464  0.37569978  0.00000000  1.0
  Ga  Ga7  1  0.37675464  0.12430022  0.00000000  1.0
  Ga  Ga8  1  0.62121847  0.88237449  0.00000000  1.0
  Ga  Ga9  1  0.12121847  0.61762551  0.00000000  1.0

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