Ta5Ga3

Traditional Materials TRA

MP-ID: mp-30668 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Ta5Ga3

MP-ID

mp-30668

Elements

Sites

Density

13.4937

g/cm³

Volume

274.16

Å³

Cell a

7.7406

Cell b

7.7406

Cell c

5.2835

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mcm

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

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
13.21	6.7035	2.2	(1,0,-1,0)
22.98	3.8703	3.6	(2,-1,-1,0)
26.59	3.3518	20.5	(2,0,-2,0)
28.59	3.1222	19.6	(2,-1,-1,1)
33.93	2.6418	9.6	(0,0,0,2)
35.43	2.5337	44.9	(3,-1,-2,0)
36.56	2.4578	30.5	(1,0,-1,2)
39.44	2.2846	100.0	(3,-1,-2,1)
40.36	2.2345	47.3	(3,0,-3,0)
41.38	2.1819	82.4	(2,-1,-1,2)
43.62	2.0748	2.1	(2,0,-2,2)
46.95	1.9351	1.6	(4,-2,-2,0)
48.99	1.8592	1.3	(4,-1,-3,0)
50.21	1.8171	2.2	(4,-2,-2,1)
52.15	1.7538	3.7	(4,-1,-3,1)
54.78	1.6759	4.2	(4,0,-4,0)
57.49	1.6030	3.0	(2,-1,-1,3)
59.19	1.5611	23.6	(4,-2,-2,2)
60.17	1.5379	3.8	(5,-2,-3,0)
60.93	1.5204	9.1	(4,-1,-3,2)
62.94	1.4766	15.8	(5,-2,-3,1)
63.61	1.4628	10.2	(5,-1,-4,0)
63.61	1.4628	5.1	(5,-4,-1,0)
64.43	1.4461	23.7	(3,-1,-2,3)

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Energy Properties

Formation Energy/atom

-0.23881

eV/atom

Energy/atom

-34.89975

eV/atom

Energy above Hull

0.0948

eV/atom

Uncorrected Energy

-8.7124

eV/atom

Volume/atom

17.13

Å³

c/a Ratio

0.6826

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0228

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000080

μB/Å³

Elastic Properties

K_VRH

177.165

GPa

G_VRH

-357.651

GPa

Young's Modulus E

GPa

Poisson Ratio ν

Pugh Ratio K/G

-0.495

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-1.719

Lame λ

415.599

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ta · 0.625

Element Family

N/A

Solute Fraction

0.375

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.616

Family

Binary Alloy

Matrix Element

Ta · 0.625

Related Tasks

Related computation task IDs (5)

aaadnfuf aaadrade aaaecjrk aaaeueiq aaafjghi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30668

Reference Citation

The crystal structure and related material properties of Ta5Ga3 were obtained from the Materials Project database (MP-ID: mp-30668, 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_Ta5Ga3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.74054559
_cell_length_b   7.74054559
_cell_length_c   5.28351200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999648
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta5Ga3
_chemical_formula_sum   'Ta10 Ga6'
_cell_volume   274.15520195
_cell_formula_units_Z   2
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  0.33333300  0.66666700  0.00000000  1.0
  Ta  Ta1  1  0.66666700  0.33333300  0.50000000  1.0
  Ta  Ta2  1  0.66666700  0.33333300  0.00000000  1.0
  Ta  Ta3  1  0.33333300  0.66666700  0.50000000  1.0
  Ta  Ta4  1  0.24694400  0.00000000  0.25000000  1.0
  Ta  Ta5  1  0.24694400  0.24694400  0.75000000  1.0
  Ta  Ta6  1  0.00000000  0.75305600  0.75000000  1.0
  Ta  Ta7  1  0.00000000  0.24694400  0.25000000  1.0
  Ta  Ta8  1  0.75305600  0.75305600  0.25000000  1.0
  Ta  Ta9  1  0.75305600  0.00000000  0.75000000  1.0
  Ga  Ga10  1  0.60568400  0.00000000  0.25000000  1.0
  Ga  Ga11  1  0.60568400  0.60568400  0.75000000  1.0
  Ga  Ga12  1  0.00000000  0.39431600  0.75000000  1.0
  Ga  Ga13  1  0.00000000  0.60568400  0.25000000  1.0
  Ga  Ga14  1  0.39431600  0.39431600  0.25000000  1.0
  Ga  Ga15  1  0.39431600  0.00000000  0.75000000  1.0

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