Tm(TiGa2)2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1025238 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Tm(TiGa2)2

MP-ID

mp-1025238

Elements

Sites

Density

7.4706

g/cm³

Volume

120.82

Å³

Cell a

5.4436

Cell b

5.4436

Cell c

5.4436

α Angle

104.36

β Angle

104.36

γ Angle

120.26

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
18.80	4.7204	18.4	(1,-1,0)
21.11	4.2088	14.3	(1,0,-1)
33.04	2.7111	31.4	(1,1,-1)
34.29	2.6153	100.0	(2,-1,-1)
38.13	2.3602	62.2	(2,-2,0)
38.29	2.3510	53.7	(1,1,-2)
42.98	2.1044	10.8	(2,0,-2)
43.98	2.0586	72.5	(2,-1,-2)
51.32	1.7801	18.0	(3,-1,-1)
52.45	1.7446	1.4	(2,1,-2)
55.02	1.6689	11.6	(2,-2,2)
55.14	1.6656	13.8	(2,0,-3)
58.67	1.5735	7.3	(3,-3,0)
59.59	1.5514	7.4	(3,-2,-2)
59.82	1.5461	20.0	(2,1,-3)
62.19	1.4927	6.2	(3,-3,1)
65.70	1.4212	2.9	(3,-1,-3)
66.67	1.4029	20.5	(3,0,-3)
69.01	1.3609	23.0	(1,1,-4)
69.32	1.3556	8.0	(2,2,-2)
72.15	1.3092	3.0	(3,-3,2)
72.56	1.3029	1.2	(2,2,-3)
72.98	1.2964	10.8	(4,-3,-1)
79.28	1.2085	23.0	(4,-3,-2)

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Energy Properties

Formation Energy/atom

-0.52761

eV/atom

Energy/atom

-5.15417

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.8453

eV/atom

Volume/atom

17.26

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

96.793

GPa

G_VRH

62.390

GPa

Young's Modulus E

154.067

GPa

Poisson Ratio ν

0.235

Pugh Ratio K/G

1.551

Vickers Hardness Est.

10.428

GPa

Ductility

Ductile

Anisotropy

0.393

Lame λ

55.200

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

1.1589

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.465%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2023

smaller = more stable mixing

VEC

4.714

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

0.3930

Homogeneous Poisson ν

0.2350

Debye Temperature

417.6

Sound Velocity

3,202.7

m/s

Homogeneity

0.2350

Related Tasks

Related computation task IDs (5)

aaadmjji aaadsoii aaaemgub aaaeuhzc aaafbyog

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025238

Reference Citation

The crystal structure and related material properties of Tm(TiGa2)2 were obtained from the Materials Project database (MP-ID: mp-1025238, 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_Tm(TiGa2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.44358748
_cell_length_b   5.44358748
_cell_length_c   5.44358748
_cell_angle_alpha   104.36154593
_cell_angle_beta   104.36154593
_cell_angle_gamma   120.25971675
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tm(TiGa2)2
_chemical_formula_sum   'Tm1 Ti2 Ga4'
_cell_volume   120.82064428
_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
  Tm  Tm0  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  0.69704082  0.69704082  0.39408064  1.0
  Ga  Ga4  1  0.30295918  0.30295918  0.60591936  1.0
  Ga  Ga5  1  0.30295918  0.69704082  -0.00000000  1.0
  Ga  Ga6  1  0.69704082  0.30295918  0.00000000  1.0

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