Dy(TiGa2)2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1025364 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Dy(TiGa2)2

MP-ID

mp-1025364

Elements

Sites

Density

7.2809

g/cm³

Volume

122.50

Å³

Cell a

5.4242

Cell b

5.4717

Cell c

5.4717

α Angle

75.78

β Angle

60.29

γ Angle

60.29

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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
18.67	4.7523	16.8	(0,1,0)
21.05	4.2210	12.1	(1,0,0)
33.03	2.7121	31.6	(2,1,1)
34.10	2.6290	100.0	(1,0,-1)
37.86	2.3761	64.3	(0,2,0)
38.21	2.3555	53.8	(2,1,0)
42.85	2.1105	12.7	(2,0,0)
43.72	2.0706	74.7	(1,-1,-1)
51.11	1.7872	17.9	(2,1,-1)
52.40	1.7460	1.1	(3,1,1)
54.62	1.6802	11.9	(0,2,2)
54.88	1.6728	13.4	(2,0,-1)
58.24	1.5841	7.4	(0,3,0)
59.19	1.5611	7.0	(1,-1,-2)
59.68	1.5493	19.8	(3,1,0)
61.73	1.5028	6.1	(0,3,1)
65.33	1.4283	2.7	(2,-1,-1)
66.45	1.4070	20.9	(3,0,0)
68.61	1.3679	23.8	(2,1,-2)
69.29	1.3560	8.1	(4,2,2)
71.59	1.3181	2.9	(0,3,2)
72.44	1.3047	11.1	(1,1,-3)
72.48	1.3040	1.1	(4,2,1)
78.67	1.2162	23.6	(1,2,-3)

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Energy Properties

Formation Energy/atom

-0.53365

eV/atom

Energy/atom

-5.17961

eV/atom

Energy above Hull

0.0096

eV/atom

Uncorrected Energy

-15.4029

eV/atom

Volume/atom

17.50

Å³

c/a Ratio

1.0088

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0001

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

95.067

GPa

G_VRH

59.557

GPa

Young's Modulus E

147.806

GPa

Poisson Ratio ν

0.241

Pugh Ratio K/G

1.596

Vickers Hardness Est.

9.640

GPa

Ductility

Ductile

Anisotropy

0.435

Lame λ

55.362

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

1.1357

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.465%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2109

smaller = more stable mixing

VEC

4.286

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

0.529

Family

Ga-rich Multi-Component

Matrix Element

Ga · 0.571

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.4350

Homogeneous Poisson ν

0.2410

Debye Temperature

410.0

Sound Velocity

3,171.8

m/s

Homogeneity

0.2410

Related Tasks

Related computation task IDs (5)

aaadmqbm aaaelnxr aaaerdyn aaaeztlv aaafwxam

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025364

Reference Citation

The crystal structure and related material properties of Dy(TiGa2)2 were obtained from the Materials Project database (MP-ID: mp-1025364, 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_Dy(TiGa2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.42416550
_cell_length_b   5.47171305
_cell_length_c   5.47171305
_cell_angle_alpha   75.77832989
_cell_angle_beta   60.28703910
_cell_angle_gamma   60.28703910
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Dy(TiGa2)2
_chemical_formula_sum   'Dy1 Ti2 Ga4'
_cell_volume   122.50071458
_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
  Dy  Dy0  1  0.00000000  0.00000000  -0.00000000  1.0
  Ti  Ti1  1  0.25000000  0.50000000  0.50000000  1.0
  Ti  Ti2  1  0.75000000  0.50000000  0.50000000  1.0
  Ga  Ga3  1  0.30300651  -0.00000000  0.39398898  1.0
  Ga  Ga4  1  0.69699349  0.00000000  0.60601102  1.0
  Ga  Ga5  1  0.69699349  0.60601102  0.00000000  1.0
  Ga  Ga6  1  0.30300651  0.39398898  0.00000000  1.0

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