Ta4Be3ZnGa4

High-Entropy Materials HEA

MP-ID: mp-3293722 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Ta4Be3ZnGa4

MP-ID

mp-3293722

Elements

Sites

Density

11.1187

g/cm³

Volume

163.55

Å³

Cell a

4.8348

Cell b

4.8348

Cell c

8.0236

α Angle

90.00

β Angle

90.00

γ Angle

60.70

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

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
11.03	8.0236	2.4	(0,0,0,1)
21.07	4.2161	22.9	(1,0,-1,0)
21.30	4.1723	15.5	(1,1,-2,0)
22.16	4.0118	42.6	(0,0,0,2)
23.84	3.7322	26.1	(1,0,-1,1)
24.04	3.7018	14.2	(1,1,-2,1)
30.76	2.9063	10.5	(1,0,-1,2)
30.92	2.8919	13.1	(1,1,-2,2)
33.51	2.6745	1.5	(0,0,0,3)
36.79	2.4428	45.2	(1,-1,0,0)
37.20	2.4172	88.4	(2,1,-3,0)
38.52	2.3369	6.6	(1,-1,0,1)
39.92	2.2585	100.0	(1,0,-1,3)
40.04	2.2517	53.8	(1,1,-2,3)
42.90	2.1081	10.2	(2,0,-2,0)
43.37	2.0864	48.6	(1,-1,0,2)
43.37	2.0862	6.4	(2,2,-4,0)
43.72	2.0705	92.3	(2,1,-3,2)
44.43	2.0389	34.8	(2,0,-2,1)
44.89	2.0190	16.6	(2,2,-4,1)
45.20	2.0059	4.9	(0,0,0,4)
50.38	1.8114	4.3	(1,0,-1,4)
50.48	1.8078	2.4	(1,1,-2,4)
50.61	1.8037	1.2	(1,-1,0,3)

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Energy Properties

Formation Energy/atom

-0.29899

eV/atom

Energy/atom

-22.13757

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.1376

eV/atom

Volume/atom

13.63

Å³

c/a Ratio

1.6596

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

Ta · 0.333

Element Family

5d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2861

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6923

J/mol·K

Ω Parameter

3.9572

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.757%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1317

smaller = more stable mixing

VEC

4.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.446

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9277

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkjq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293722

Reference Citation

The crystal structure and related material properties of Ta4Be3ZnGa4 were obtained from the Materials Project database (MP-ID: mp-3293722, 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_Ta4Be3ZnGa4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.83481722
_cell_length_b   4.83481726
_cell_length_c   8.02361614
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   60.69521697
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta4Be3ZnGa4
_chemical_formula_sum   'Ta4 Be3 Zn1 Ga4'
_cell_volume   163.55389999
_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  0.33531000  0.33531100  0.56174769  1.0
  Ta  Ta1  1  0.66427757  0.66427757  0.43403228  1.0
  Ta  Ta2  1  0.66427757  0.66427757  0.06596772  1.0
  Ta  Ta3  1  0.33531000  0.33531100  0.93825231  1.0
  Be  Be4  1  0.83256875  0.83256775  0.75000000  1.0
  Be  Be5  1  0.19048430  0.64175669  0.25000000  1.0
  Be  Be6  1  0.64175469  0.19048630  0.25000000  1.0
  Zn  Zn7  1  0.17950011  0.17950111  0.25000000  1.0
  Ga  Ga8  1  0.98754590  0.98754390  0.48295901  1.0
  Ga  Ga9  1  0.98754590  0.98754390  0.01704099  1.0
  Ga  Ga10  1  0.83457822  0.34684399  0.75000000  1.0
  Ga  Ga11  1  0.34684699  0.83457522  0.75000000  1.0

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