Tb(TiGa2)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1025253 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Tb(TiGa2)2

MP-ID

mp-1025253

Elements

Sites

Density

7.0659

g/cm³

Volume

125.39

Å³

Cell a

5.4473

Cell b

5.5170

Cell c

5.5170

α Angle

75.89

β Angle

60.42

γ Angle

60.42

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
18.49	4.7978	16.2	(0,1,0)
20.91	4.2478	11.5	(1,0,0)
32.88	2.7237	31.6	(2,1,1)
33.81	2.6508	100.0	(1,0,-1)
37.49	2.3989	65.7	(0,2,0)
37.99	2.3686	53.6	(2,1,0)
42.57	2.1239	13.5	(2,0,0)
43.32	2.0888	75.4	(1,-1,-1)
50.71	1.8002	18.1	(2,1,-1)
52.15	1.7541	1.1	(3,1,1)
54.06	1.6963	12.2	(0,2,2)
54.44	1.6855	13.4	(2,0,-1)
57.64	1.5993	7.4	(0,3,0)
58.60	1.5753	6.9	(1,-1,-2)
59.31	1.5581	19.7	(3,1,0)
61.08	1.5172	6.1	(0,3,1)
64.74	1.4399	2.8	(2,-1,-1)
65.98	1.4159	21.0	(3,0,0)
67.97	1.3791	24.0	(2,1,-2)
68.96	1.3618	8.2	(4,2,2)
70.81	1.3307	2.9	(0,3,2)
71.67	1.3168	11.4	(1,-2,-2)
72.09	1.3101	1.1	(4,2,1)
77.81	1.2275	24.1	(1,-1,-3)

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Energy Properties

Formation Energy/atom

-0.53514

eV/atom

Energy/atom

-5.18389

eV/atom

Energy above Hull

0.0156

eV/atom

Uncorrected Energy

-5.1839

eV/atom

Volume/atom

17.91

Å³

c/a Ratio

1.0128

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 · 0.571

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

1.1272

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.465%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2469

smaller = more stable mixing

VEC

4.143

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

0.525

Family

Ga-rich Multi-Component

Matrix Element

Ga · 0.571

Related Tasks

Related computation task IDs (5)

aaadmvfd aaaeuuky aaaezxxo aaaezyrd aaafbyhw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025253

Reference Citation

The crystal structure and related material properties of Tb(TiGa2)2 were obtained from the Materials Project database (MP-ID: mp-1025253, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Tb(TiGa2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.44732200
_cell_length_b   5.51695519
_cell_length_c   5.51695519
_cell_angle_alpha   75.89326648
_cell_angle_beta   60.41665053
_cell_angle_gamma   60.41665053
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tb(TiGa2)2
_chemical_formula_sum   'Tb1 Ti2 Ga4'
_cell_volume   125.38899255
_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
  Tb  Tb0  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  0.30272200  0.39455500  0.00000000  1.0
  Ga  Ga4  1  0.69727800  0.60544500  0.00000000  1.0
  Ga  Ga5  1  0.30272300  0.00000000  0.39455400  1.0
  Ga  Ga6  1  0.69727700  0.00000000  0.60544600  1.0

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