Lu(TiGa2)2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1025335 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Lu(TiGa2)2

MP-ID

mp-1025335

Elements

Sites

Density

7.6070

g/cm³

Volume

119.97

Å³

Cell a

5.4286

Cell b

5.4286

Cell c

5.4286

α Angle

104.47

β Angle

104.47

γ Angle

120.02

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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
18.87	4.7017	19.4	(1,-1,0)
21.13	4.2044	16.0	(1,0,-1)
26.82	3.3246	1.1	(1,-1,1)
33.01	2.7136	31.3	(1,1,-1)
34.39	2.6078	100.0	(2,-1,-1)
38.29	2.3508	61.1	(2,-2,0)
38.30	2.3502	53.7	(1,1,-2)
43.03	2.1022	9.8	(2,0,-2)
44.14	2.0519	71.0	(2,-1,-2)
51.43	1.7768	18.1	(3,-1,-1)
52.42	1.7456	1.5	(2,1,-2)
55.26	1.6623	11.6	(2,-2,2)
55.27	1.6621	14.1	(2,0,-3)
58.93	1.5672	7.2	(3,-3,0)
59.83	1.5459	7.5	(3,-2,-2)
59.84	1.5455	20.2	(2,1,-3)
62.46	1.4868	6.2	(3,-3,1)
65.89	1.4175	3.0	(3,-1,-3)
66.74	1.4015	20.3	(3,0,-3)
69.23	1.3571	22.5	(1,1,-4)
69.25	1.3568	7.9	(2,2,-2)
72.48	1.3040	3.1	(3,-3,2)
72.51	1.3036	1.3	(2,2,-3)
73.29	1.2916	10.8	(4,-3,-1)

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Energy Properties

Formation Energy/atom

-0.52032

eV/atom

Energy/atom

-5.15247

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.2580

eV/atom

Volume/atom

17.14

Å³

c/a Ratio

1.0000

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

K_VRH

98.232

GPa

G_VRH

62.927

GPa

Young's Modulus E

155.563

GPa

Poisson Ratio ν

0.236

Pugh Ratio K/G

1.561

Vickers Hardness Est.

10.398

GPa

Ductility

Ductile

Anisotropy

0.404

Lame λ

56.281

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ga · 0.571

Element Family

PostTransition-Noble

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

1.1768

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.465%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1967

smaller = more stable mixing

VEC

3.143

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.770

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.536

Family

Ga-rich Multi-Component

Matrix Element

Ga · 0.571

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.4040

Homogeneous Poisson ν

0.2360

Debye Temperature

418.2

Sound Velocity

3,187.9

m/s

Homogeneity

0.2360

Related Tasks

Related computation task IDs (5)

aaadmmvf aaadsvck aaaeikfn aaaeunlp aaafwxwk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025335

Reference Citation

The crystal structure and related material properties of Lu(TiGa2)2 were obtained from the Materials Project database (MP-ID: mp-1025335, 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_Lu(TiGa2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.42855817
_cell_length_b   5.42855817
_cell_length_c   5.42855817
_cell_angle_alpha   104.46975096
_cell_angle_beta   104.46975096
_cell_angle_gamma   120.01735646
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Lu(TiGa2)2
_chemical_formula_sum   'Lu1 Ti2 Ga4'
_cell_volume   119.97112704
_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  -0.00000000  -0.00000000  -0.00000000  1.0
  Ti  Ti1  1  0.75000000  0.25000000  0.50000000  1.0
  Ti  Ti2  1  0.25000000  0.75000000  0.50000000  1.0
  Ga  Ga3  1  0.69722291  0.69722291  0.39444582  1.0
  Ga  Ga4  1  0.30277709  0.30277709  0.60555418  1.0
  Ga  Ga5  1  0.30277709  0.69722291  0.00000000  1.0
  Ga  Ga6  1  0.69722291  0.30277709  -0.00000000  1.0

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