Ta5GaSi2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3203398 · Space group: I4/mcm (#140)

Materials Project API

Basic Information

Formula

Ta5GaSi2

MP-ID

mp-3203398

Elements

Sites

Density

13.2882

g/cm³

Volume

257.58

Å³

Cell a

7.5549

Cell b

7.5549

Cell c

7.5549

α Angle

128.39

β Angle

128.39

γ Angle

76.00

Space Group

I4/mcm

Point Group

4/mmm

Crystal System

Tetragonal

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
24.28	3.6652	9.1	(2,0,-1)
30.02	2.9767	6.0	(2,2,-2)
31.07	2.8788	2.8	(2,0,0)
31.07	2.8788	8.5	(2,0,-2)
31.32	2.8558	43.0	(2,-1,0)
35.82	2.5072	14.2	(3,1,-2)
35.82	2.5072	14.2	(1,3,-2)
38.08	2.3633	100.0	(3,0,-1)
38.72	2.3256	13.2	(2,-2,0)
40.89	2.2070	9.4	(3,1,-1)
40.89	2.2070	28.1	(3,1,-3)
43.51	2.0801	47.7	(2,-2,1)
45.72	1.9845	12.7	(3,3,-3)
49.75	1.8326	1.1	(4,0,-2)
55.91	1.6444	1.1	(2,-2,2)
58.36	1.5812	1.1	(3,-2,1)
58.36	1.5812	7.4	(2,-1,2)
59.64	1.5504	2.8	(3,-3,0)
59.64	1.5504	2.8	(0,0,3)
61.42	1.5096	2.2	(5,1,-3)
61.84	1.5004	2.4	(2,-4,1)
62.39	1.4883	3.2	(4,4,-4)
62.77	1.4802	4.5	(4,-1,0)
62.77	1.4802	13.6	(4,-1,-3)

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Energy Properties

Formation Energy/atom

-0.58685

eV/atom

Energy/atom

-34.58054

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-34.5805

eV/atom

Volume/atom

16.10

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

Ta · 0.625

Element Family

5d-TM

Solute Fraction

0.375

Interstitial Fraction

0.250

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9003

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4847

J/mol·K

Ω Parameter

0.5854

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.945%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1810

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-32.167

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8194

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.600

Family

Interstitial Alloy

Matrix Element

Ta · 0.625

Related Tasks

Related computation task IDs (1)

aaahagtq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3203398

Reference Citation

The crystal structure and related material properties of Ta5GaSi2 were obtained from the Materials Project database (MP-ID: mp-3203398, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Ta5GaSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.55485724
_cell_length_b   7.55485654
_cell_length_c   7.55485647
_cell_angle_alpha   128.38703540
_cell_angle_beta   128.38703297
_cell_angle_gamma   75.99888151
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta5GaSi2
_chemical_formula_sum   'Ta10 Ga2 Si4'
_cell_volume   257.58303741
_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  0.01523996  0.18728008  0.50000000  1.0
  Ta  Ta1  1  0.68728008  0.51523996  0.50000000  1.0
  Ta  Ta2  1  0.51523996  0.01523996  0.82796088  1.0
  Ta  Ta3  1  0.18728008  0.68728008  0.17203912  1.0
  Ta  Ta4  1  0.98476004  0.81271992  0.50000000  1.0
  Ta  Ta5  1  0.31271992  0.48476004  0.50000000  1.0
  Ta  Ta6  1  0.48476004  0.98476004  0.17203912  1.0
  Ta  Ta7  1  0.81271992  0.31271992  0.82796088  1.0
  Ta  Ta8  1  0.00000000  0.00000000  0.00000000  1.0
  Ta  Ta9  1  0.50000000  0.50000000  0.00000000  1.0
  Ga  Ga10  1  0.75000000  0.75000000  0.00000000  1.0
  Ga  Ga11  1  0.25000000  0.25000000  0.00000000  1.0
  Si  Si12  1  0.37004042  0.12995958  0.50000000  1.0
  Si  Si13  1  0.62995958  0.87004042  0.50000000  1.0
  Si  Si14  1  0.87004042  0.37004042  0.24007984  1.0
  Si  Si15  1  0.12995958  0.62995958  0.75992016  1.0

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