TbTi(GaPt)2

High-Entropy Materials HEA

MP-ID: mp-3294729 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

TbTi(GaPt)2

MP-ID

mp-3294729

Elements

Sites

Density

11.5267

g/cm³

Volume

318.26

Å³

Cell a

7.1264

Cell b

7.1264

Cell c

7.2363

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
24.99	3.5632	54.0	(2,-1,-1,0)
27.91	3.1967	27.1	(2,-1,-1,1)
28.60	3.1213	21.8	(1,0,-1,2)
28.60	3.1213	10.9	(0,1,-1,2)
28.93	3.0858	2.1	(2,0,-2,0)
28.93	3.0858	1.1	(0,2,-2,0)
31.52	2.8385	15.1	(2,0,-2,1)
35.36	2.5388	59.9	(2,-1,-1,2)
37.28	2.4121	14.3	(0,0,0,3)
38.34	2.3479	100.0	(2,0,-2,2)
38.60	2.3327	6.8	(3,-1,-2,0)
38.60	2.3327	13.7	(2,1,-3,0)
40.14	2.2466	7.2	(1,0,-1,3)
40.64	2.2202	1.9	(2,1,-3,1)
44.02	2.0572	46.5	(3,0,-3,0)
44.02	2.0572	23.2	(0,3,-3,0)
45.41	1.9975	2.4	(2,-1,-1,3)
45.41	1.9975	4.8	(1,1,-2,3)
46.31	1.9605	16.4	(3,-1,-2,2)
46.31	1.9605	32.8	(2,1,-3,2)
50.45	1.8091	15.7	(0,0,0,4)
51.28	1.7816	5.2	(4,-2,-2,0)
51.28	1.7816	10.4	(2,2,-4,0)
52.73	1.7360	1.1	(1,0,-1,4)

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Energy Properties

Formation Energy/atom

-1.06688

eV/atom

Energy/atom

-29.40441

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.4044

eV/atom

Volume/atom

17.68

Å³

c/a Ratio

1.0154

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0061

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ga · 0.333

Element Family

PostTransition-Noble

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3297

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0548

J/mol·K

Ω Parameter

0.6606

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.655%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4120

smaller = more stable mixing

VEC

6.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-23.032

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflwj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294729

Reference Citation

The crystal structure and related material properties of TbTi(GaPt)2 were obtained from the Materials Project database (MP-ID: mp-3294729, 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_TbTi(GaPt)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.12638565
_cell_length_b   7.12638404
_cell_length_c   7.23625322
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000747
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TbTi(GaPt)2
_chemical_formula_sum   'Tb3 Ti3 Ga6 Pt6'
_cell_volume   318.26061548
_cell_formula_units_Z   3
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  0.40903428  0.40903086  0.25000000  1.0
  Tb  Tb1  1  0.99999658  0.59096572  0.25000000  1.0
  Tb  Tb2  1  0.59096914  0.00000342  0.25000000  1.0
  Ti  Ti3  1  0.61673308  0.00001618  0.75000000  1.0
  Ti  Ti4  1  0.38328310  0.38326692  0.75000000  1.0
  Ti  Ti5  1  0.99998382  0.61671690  0.75000000  1.0
  Ga  Ga6  1  0.26816442  0.99998030  0.98240952  1.0
  Ga  Ga7  1  0.26816442  0.99998030  0.51759048  1.0
  Ga  Ga8  1  0.00001970  0.26818411  0.51759048  1.0
  Ga  Ga9  1  0.00001970  0.26818411  0.98240952  1.0
  Ga  Ga10  1  0.73181589  0.73183558  0.98240952  1.0
  Ga  Ga11  1  0.73181589  0.73183558  0.51759048  1.0
  Pt  Pt12  1  0.66666700  0.33333300  0.54578622  1.0
  Pt  Pt13  1  0.00000000  0.00000000  0.75000000  1.0
  Pt  Pt14  1  0.66666700  0.33333300  0.95421378  1.0
  Pt  Pt15  1  0.33333300  0.66666700  0.95428113  1.0
  Pt  Pt16  1  0.33333300  0.66666700  0.54571887  1.0
  Pt  Pt17  1  0.00000000  0.00000000  0.25000000  1.0

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