Ta2Be3Ga

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201619 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Ta2Be3Ga

MP-ID

mp-3201619

Elements

Sites

Density

10.2692

g/cm³

Volume

74.17

Å³

Cell a

4.7109

Cell b

4.7109

Cell c

4.7211

α Angle

90.00

β Angle

60.07

γ Angle

120.00

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
23.05	3.8589	90.4	(0,0,1)
23.12	3.8478	30.2	(1,-1,0)
23.12	3.8478	60.3	(0,1,0)
26.73	3.3347	3.8	(1,0,0)
26.73	3.3347	7.6	(0,1,1)
38.12	2.3605	46.7	(1,-1,-1)
38.12	2.3605	23.3	(1,0,2)
38.21	2.3555	100.0	(2,-1,1)
38.21	2.3555	50.0	(1,-2,0)
45.02	2.0137	20.5	(1,0,-1)
45.02	2.0137	41.0	(0,1,2)
45.09	2.0105	18.4	(2,-1,0)
45.09	2.0105	36.8	(1,1,0)
45.09	2.0105	55.2	(1,1,2)
45.13	2.0089	20.7	(2,0,1)
47.24	1.9239	2.8	(2,-2,0)
47.24	1.9239	1.4	(2,0,2)
55.08	1.6673	7.0	(2,0,0)
55.08	1.6673	14.0	(0,2,2)
60.40	1.5327	3.8	(1,-1,-2)
60.40	1.5327	1.9	(1,0,3)
60.49	1.5306	7.4	(2,-2,-1)
60.49	1.5306	7.4	(0,2,-1)
60.49	1.5306	7.4	(2,0,3)

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Energy Properties

Formation Energy/atom

-0.31139

eV/atom

Energy/atom

-20.58478

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.5848

eV/atom

Volume/atom

12.36

Å³

c/a Ratio

1.0022

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

Be · 0.500

Element Family

Alkali-AlkEarth

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

2.0702

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.270%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1047

smaller = more stable mixing

VEC

3.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-7.828

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.518

Family

Be-rich Multi-Component

Matrix Element

Be · 0.500

Related Tasks

Related computation task IDs (1)

aaahaedf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201619

Reference Citation

The crystal structure and related material properties of Ta2Be3Ga were obtained from the Materials Project database (MP-ID: mp-3201619, 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_Ta2Be3Ga
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.71089741
_cell_length_b   4.71089687
_cell_length_c   4.72106566
_cell_angle_alpha   89.99999768
_cell_angle_beta   60.07123650
_cell_angle_gamma   119.99999927
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2Be3Ga
_chemical_formula_sum   'Ta2 Be3 Ga1'
_cell_volume   74.16501098
_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  0.50273072  0.75136536  0.74590392  1.0
  Ta  Ta1  1  0.99726928  0.99863464  0.00409608  1.0
  Be  Be2  1  0.25000000  0.37500000  0.37500000  1.0
  Be  Be3  1  0.25000000  0.87500000  0.37500000  1.0
  Be  Be4  1  0.75000000  0.37500000  0.37500000  1.0
  Ga  Ga5  1  0.75000000  0.37500000  0.87500000  1.0

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