Ta(ZnGa)3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3202809 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Ta(ZnGa)3

MP-ID

mp-3202809

Elements

Sites

Density

8.3628

g/cm³

Volume

116.43

Å³

Cell a

5.5479

Cell b

5.5479

Cell c

5.5479

α Angle

58.44

β Angle

58.44

γ Angle

58.44

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
19.37	4.5826	19.7	(1,1,1)
20.00	4.4394	50.5	(1,0,0)
37.93	2.3721	6.7	(2,1,2)
37.93	2.3721	3.4	(2,2,1)
38.62	2.3315	15.9	(2,1,0)
38.62	2.3315	3.2	(1,2,0)
38.96	2.3119	6.8	(1,-1,1)
38.96	2.3119	3.4	(1,1,-1)
39.32	2.2913	36.6	(2,2,2)
40.65	2.2197	100.0	(2,0,0)
46.90	1.9373	21.9	(2,0,2)
46.90	1.9373	43.9	(2,2,0)
50.37	1.8116	4.5	(3,2,2)
51.19	1.7844	4.7	(3,1,1)
52.01	1.7583	2.7	(2,-1,0)
52.01	1.7583	5.4	(2,0,-1)
61.59	1.5058	1.9	(3,1,3)
62.31	1.4900	2.4	(2,0,3)
62.31	1.4900	1.6	(3,2,0)
62.79	1.4798	3.9	(2,-1,2)
67.58	1.3862	21.3	(4,2,2)
69.41	1.3541	6.5	(2,-2,0)
69.41	1.3541	13.1	(2,0,-2)
70.82	1.3305	3.2	(4,3,2)

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Energy Properties

Formation Energy/atom

-0.14331

eV/atom

Energy/atom

-15.80788

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.8079

eV/atom

Volume/atom

16.63

Å³

c/a Ratio

1.0000

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

Zn · 0.429

Element Family

3d-TM

Solute Fraction

0.571

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0042

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3493

J/mol·K

Ω Parameter

0.9073

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

2.975%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1094

smaller = more stable mixing

VEC

7.143

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.252

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9141

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.660

Family

Zn-rich Multi-Component

Matrix Element

Zn · 0.429

Related Tasks

Related computation task IDs (1)

aaahafwz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3202809

Reference Citation

The crystal structure and related material properties of Ta(ZnGa)3 were obtained from the Materials Project database (MP-ID: mp-3202809, 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_Ta(ZnGa)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.54790076
_cell_length_b   5.54790057
_cell_length_c   5.54790076
_cell_angle_alpha   58.43691149
_cell_angle_beta   58.43691183
_cell_angle_gamma   58.43692216
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta(ZnGa)3
_chemical_formula_sum   'Ta1 Zn3 Ga3'
_cell_volume   116.42651195
_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
  Ta  Ta0  1  0.00000000  0.00000000  0.00000000  1.0
  Zn  Zn1  1  0.00000000  0.00000000  0.50000000  1.0
  Zn  Zn2  1  0.50000000  0.00000000  0.00000000  1.0
  Zn  Zn3  1  0.00000000  0.50000000  0.00000000  1.0
  Ga  Ga4  1  0.50000000  0.50000000  0.00000000  1.0
  Ga  Ga5  1  0.00000000  0.50000000  0.50000000  1.0
  Ga  Ga6  1  0.50000000  0.00000000  0.50000000  1.0

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