Ta6Al3Zn8Ir

高熵材料 HEA

MP-ID: mp-3293409 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Ta6Al3Zn8Ir

MP-ID

mp-3293409

Elements

Sites

Density

11.7273

g/cm³

Volume

533.00

Å³

Cell a

8.7153

Cell b

8.7153

Cell c

8.1028

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

Yes

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
20.38	4.3576	2.8	(2,-1,-1,0)
20.38	4.3576	1.4	(1,-2,1,0)
21.94	4.0514	17.0	(0,0,0,2)
23.18	3.8378	18.6	(2,-1,-1,1)
23.57	3.7738	1.3	(2,-2,0,0)
24.94	3.5697	12.8	(1,0,-1,2)
31.36	2.8527	2.7	(3,-1,-2,0)
31.36	2.8527	1.4	(2,-3,1,0)
32.42	2.7614	1.6	(2,0,-2,2)
33.30	2.6908	1.8	(3,-1,-2,1)
35.69	2.5159	89.2	(3,0,-3,0)
39.24	2.2957	100.0	(2,-1,-1,3)
41.44	2.1788	5.4	(4,-2,-2,0)
41.44	2.1788	2.7	(2,-4,2,0)
42.29	2.1373	34.8	(3,0,-3,2)
42.29	2.1373	69.6	(3,-3,0,2)
42.99	2.1041	32.0	(4,-2,-2,1)
42.99	2.1041	16.0	(2,-4,2,1)
43.22	2.0933	1.5	(4,-3,-1,0)
44.74	2.0257	4.5	(0,0,0,4)
47.37	1.9189	2.0	(4,-2,-2,2)
49.63	1.8369	11.0	(2,-1,-1,4)
54.08	1.6958	5.2	(4,-2,-2,3)
54.08	1.6958	2.6	(2,-4,2,3)

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Energy Properties

Formation Energy/atom

-0.33137

eV/atom

Energy/atom

-24.51978

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-24.5198

eV/atom

Volume/atom

14.81

Å³

c/a Ratio

0.9297

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0015

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zn · 0.444

Element Family

3d-TM

Solute Fraction

0.556

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1858

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.8589

J/mol·K

Ω Parameter

2.1025

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

3.939%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1546

smaller = more stable mixing

VEC

8.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.029

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8554

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjxp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293409

Reference Citation

The crystal structure and related material properties of Ta6Al3Zn8Ir were obtained from the Materials Project database (MP-ID: mp-3293409, 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_Ta6Al3Zn8Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.71525337
_cell_length_b   8.71525177
_cell_length_c   8.10282809
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999129
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta6Al3Zn8Ir
_chemical_formula_sum   'Ta12 Al6 Zn16 Ir2'
_cell_volume   533.00004984
_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  0.33157397  1.00000000  0.06911450  1.0
  Ta  Ta1  1  0.66842603  0.00000000  0.93088550  1.0
  Ta  Ta2  1  1.00000000  0.33157397  0.06911450  1.0
  Ta  Ta3  1  0.66842603  0.00000000  0.56911450  1.0
  Ta  Ta4  1  1.00000000  0.33157397  0.43088550  1.0
  Ta  Ta5  1  0.00000000  0.66842603  0.93088550  1.0
  Ta  Ta6  1  0.33157397  1.00000000  0.43088550  1.0
  Ta  Ta7  1  0.00000000  0.66842603  0.56911450  1.0
  Ta  Ta8  1  0.66842603  0.66842603  0.06911450  1.0
  Ta  Ta9  1  0.33157397  0.33157397  0.93088550  1.0
  Ta  Ta10  1  0.33157397  0.33157397  0.56911450  1.0
  Ta  Ta11  1  0.66842603  0.66842603  0.43088550  1.0
  Al  Al12  1  0.17307108  0.00000000  0.75000000  1.0
  Al  Al13  1  0.82692892  1.00000000  0.25000000  1.0
  Al  Al14  1  0.00000000  0.17307108  0.75000000  1.0
  Al  Al15  1  1.00000000  0.82692892  0.25000000  1.0
  Al  Al16  1  0.82692892  0.82692892  0.75000000  1.0
  Al  Al17  1  0.17307108  0.17307108  0.25000000  1.0
  Zn  Zn18  1  0.16198233  0.49651865  0.75000000  1.0
  Zn  Zn19  1  0.83801767  0.50348135  0.25000000  1.0
  Zn  Zn20  1  0.50348135  0.66546467  0.75000000  1.0
  Zn  Zn21  1  0.49651865  0.16198233  0.75000000  1.0
  Zn  Zn22  1  0.49651865  0.33453533  0.25000000  1.0
  Zn  Zn23  1  0.50348135  0.83801767  0.25000000  1.0
  Zn  Zn24  1  0.33453533  0.83801767  0.75000000  1.0
  Zn  Zn25  1  0.66546467  0.50348135  0.75000000  1.0
  Zn  Zn26  1  0.66546467  0.16198233  0.25000000  1.0
  Zn  Zn27  1  0.33453533  0.49651865  0.25000000  1.0
  Zn  Zn28  1  0.83801767  0.33453533  0.75000000  1.0
  Zn  Zn29  1  0.16198233  0.66546467  0.25000000  1.0
  Zn  Zn30  1  0.33333300  0.66666700  0.50000000  1.0
  Zn  Zn31  1  0.66666700  0.33333300  0.50000000  1.0
  Zn  Zn32  1  0.66666700  0.33333300  0.00000000  1.0
  Zn  Zn33  1  0.33333300  0.66666700  0.00000000  1.0
  Ir  Ir34  1  0.00000000  0.00000000  0.50000000  1.0
  Ir  Ir35  1  0.00000000  0.00000000  0.00000000  1.0

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