Ta6Mn3Al8Ir

High-Entropy Materials HEA

MP-ID: mp-3292908 · Space group: P2_1/m (#11)

Materials Project API

Basic Information

Formula

Ta6Mn3Al8Ir

MP-ID

mp-3292908

Elements

Sites

Density

10.1529

g/cm³

Volume

542.53

Å³

Cell a

8.7673

Cell b

8.7896

Cell c

8.1566

α Angle

90.00

β Angle

90.00

γ Angle

120.33

Space Group

P2_1/m

Point Group

2/m

Crystal System

Monoclinic

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
11.62	7.6149	17.8	(1,-1,0)
11.66	7.5866	14.0	(0,1,0)
11.69	7.5673	7.6	(1,0,0)
20.21	4.3948	9.4	(1,-2,0)
20.26	4.3835	15.8	(2,-1,0)
20.33	4.3673	18.0	(1,1,0)
21.79	4.0783	85.4	(0,0,2)
22.99	3.8689	16.5	(1,-2,1)
23.03	3.8612	24.1	(2,-1,1)
23.10	3.8502	35.0	(1,1,1)
23.36	3.8075	2.4	(2,-2,0)
23.45	3.7933	4.5	(0,2,0)
23.51	3.7837	9.6	(2,0,0)
24.76	3.5952	9.0	(1,-1,2)
24.79	3.5922	11.0	(0,1,2)
24.80	3.5901	12.4	(1,0,2)
29.89	2.9894	7.3	(1,-2,2)
29.93	2.9859	6.4	(2,-1,2)
29.98	2.9807	3.9	(1,1,2)
31.07	2.8788	3.0	(2,-3,0)
31.12	2.8741	2.0	(1,-3,0)
31.12	2.8735	1.8	(3,-2,0)
31.21	2.8658	3.6	(3,-1,0)
31.26	2.8613	2.7	(1,2,0)

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Energy Properties

Formation Energy/atom

-0.46322

eV/atom

Energy/atom

-25.00862

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-25.0086

eV/atom

Volume/atom

15.07

Å³

c/a Ratio

0.9304

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

14.0277

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.025860

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.444

Element Family

PostTransition-Noble

Solute Fraction

0.556

Interstitial Fraction

0.000

High-Entropy Alloy Features

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

0.7359

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

4.715%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1542

smaller = more stable mixing

VEC

4.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-25.680

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8554

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjei

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292908

Reference Citation

The crystal structure and related material properties of Ta6Mn3Al8Ir were obtained from the Materials Project database (MP-ID: mp-3292908, 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_Ta6Mn3Al8Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.76726283
_cell_length_b   8.78961891
_cell_length_c   8.15662013
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.32983098
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta6Mn3Al8Ir
_chemical_formula_sum   'Ta12 Mn6 Al16 Ir2'
_cell_volume   542.52768522
_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  0.33611429  0.00301759  0.06444286  1.0
  Ta  Ta1  1  0.66388571  0.99698241  0.93555714  1.0
  Ta  Ta2  1  0.99915018  0.33295506  0.06352939  1.0
  Ta  Ta3  1  0.66388571  0.99698241  0.56444286  1.0
  Ta  Ta4  1  0.99915018  0.33295506  0.43647061  1.0
  Ta  Ta5  1  0.00084982  0.66704494  0.93647061  1.0
  Ta  Ta6  1  0.33611429  0.00301759  0.43555714  1.0
  Ta  Ta7  1  0.00084982  0.66704494  0.56352939  1.0
  Ta  Ta8  1  0.66240904  0.66640701  0.06475126  1.0
  Ta  Ta9  1  0.33759096  0.33359299  0.93524874  1.0
  Ta  Ta10  1  0.33759096  0.33359299  0.56475126  1.0
  Ta  Ta11  1  0.66240904  0.66640701  0.43524874  1.0
  Mn  Mn12  1  0.16736847  0.50060668  0.75000000  1.0
  Mn  Mn13  1  0.83263153  0.49939332  0.25000000  1.0
  Mn  Mn14  1  0.49861448  0.66524008  0.75000000  1.0
  Mn  Mn15  1  0.49741244  0.16461356  0.75000000  1.0
  Mn  Mn16  1  0.50138552  0.33475992  0.25000000  1.0
  Mn  Mn17  1  0.50258756  0.83538644  0.25000000  1.0
  Al  Al18  1  0.33797029  0.84287281  0.75000000  1.0
  Al  Al19  1  0.65921836  0.50464022  0.75000000  1.0
  Al  Al20  1  0.66202971  0.15712719  0.25000000  1.0
  Al  Al21  1  0.34078164  0.49535978  0.25000000  1.0
  Al  Al22  1  0.84059527  0.33488967  0.75000000  1.0
  Al  Al23  1  0.15940473  0.66511033  0.25000000  1.0
  Al  Al24  1  0.33686109  0.66817063  0.50126472  1.0
  Al  Al25  1  0.66313891  0.33182937  0.49873528  1.0
  Al  Al26  1  0.66313891  0.33182937  0.00126472  1.0
  Al  Al27  1  0.33686109  0.66817063  0.99873528  1.0
  Al  Al28  1  0.17374360  0.00383029  0.75000000  1.0
  Al  Al29  1  0.82625640  0.99616971  0.25000000  1.0
  Al  Al30  1  0.00934351  0.17775104  0.75000000  1.0
  Al  Al31  1  0.99065649  0.82224896  0.25000000  1.0
  Al  Al32  1  0.82535718  0.83304921  0.75000000  1.0
  Al  Al33  1  0.17464282  0.16695079  0.25000000  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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