Ta6Al8IrOs3

高熵材料 HEA

MP-ID: mp-3293214 · Space group: P2_1/m (#11)

Materials Project API

Basic Information

Formula

Ta6Al8IrOs3

MP-ID

mp-3293214

Elements

Sites

Density

12.4759

g/cm³

Volume

549.56

Å³

Cell a

8.8458

Cell b

8.8226

Cell c

8.1679

α Angle

90.00

β Angle

90.00

γ Angle

120.44

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
11.54	7.6677	3.8	(1,-1,0)
11.60	7.6262	2.7	(1,0,0)
15.85	5.5904	9.0	(1,-1,1)
15.90	5.5742	8.3	(1,0,1)
20.08	4.4228	6.9	(2,-1,0)
20.24	4.3874	18.6	(1,1,0)
21.76	4.0840	8.0	(0,0,2)
22.87	3.8892	3.1	(2,-1,1)
22.91	3.8813	2.7	(1,-2,1)
23.01	3.8651	31.5	(1,1,1)
23.33	3.8131	17.6	(2,0,0)
23.39	3.8031	2.1	(0,2,0)
24.70	3.6046	9.0	(1,-1,2)
24.73	3.6002	26.2	(1,0,2)
24.74	3.5981	15.4	(0,1,2)
25.67	3.4705	2.3	(2,-2,1)
25.79	3.4551	3.5	(2,0,1)
25.84	3.4477	8.5	(0,2,1)
29.78	3.0005	5.5	(2,-1,2)
29.81	2.9968	15.4	(1,-2,2)
30.85	2.8981	1.6	(3,-2,0)
30.91	2.8926	1.9	(2,-3,0)
30.93	2.8913	5.7	(3,-1,0)
31.11	2.8747	3.3	(2,1,0)

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Energy Properties

Formation Energy/atom

-0.58089

eV/atom

Energy/atom

-31.50994

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-31.5099

eV/atom

Volume/atom

15.27

Å³

c/a Ratio

0.9234

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0004

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

Al · 0.444

Element Family

PostTransition-Noble

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

0.8307

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

2.800%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2692

smaller = more stable mixing

VEC

4.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-26.286

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8554

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjqc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293214

Reference Citation

The crystal structure and related material properties of Ta6Al8IrOs3 were obtained from the Materials Project database (MP-ID: mp-3293214, 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_Ta6Al8IrOs3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.84580239
_cell_length_b   8.82254644
_cell_length_c   8.16794197
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.44442835
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta6Al8IrOs3
_chemical_formula_sum   'Ta12 Al16 Ir2 Os6'
_cell_volume   549.55614000
_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  0.33532811  0.00830677  0.06383331  1.0
  Ta  Ta1  1  0.66467189  0.99169323  0.93616669  1.0
  Ta  Ta2  1  0.99880070  0.33497138  0.06066960  1.0
  Ta  Ta3  1  0.66467189  0.99169323  0.56383331  1.0
  Ta  Ta4  1  0.99880070  0.33497138  0.43933040  1.0
  Ta  Ta5  1  0.00119930  0.66502862  0.93933040  1.0
  Ta  Ta6  1  0.33532811  0.00830677  0.43616669  1.0
  Ta  Ta7  1  0.00119930  0.66502862  0.56066960  1.0
  Ta  Ta8  1  0.66510586  0.66592137  0.06518654  1.0
  Ta  Ta9  1  0.33489414  0.33407863  0.93481346  1.0
  Ta  Ta10  1  0.33489414  0.33407863  0.56518654  1.0
  Ta  Ta11  1  0.66510586  0.66592137  0.43481346  1.0
  Al  Al12  1  0.33366667  0.83980813  0.75000000  1.0
  Al  Al13  1  0.66150582  0.50347798  0.75000000  1.0
  Al  Al14  1  0.66633333  0.16019187  0.25000000  1.0
  Al  Al15  1  0.33849418  0.49652202  0.25000000  1.0
  Al  Al16  1  0.82874645  0.31792293  0.75000000  1.0
  Al  Al17  1  0.17125355  0.68207707  0.25000000  1.0
  Al  Al18  1  0.33593835  0.66779741  0.50157971  1.0
  Al  Al19  1  0.66406165  0.33220259  0.49842029  1.0
  Al  Al20  1  0.66406165  0.33220259  0.00157971  1.0
  Al  Al21  1  0.33593835  0.66779741  0.99842029  1.0
  Al  Al22  1  0.17089453  0.00124210  0.75000000  1.0
  Al  Al23  1  0.82910547  0.99875790  0.25000000  1.0
  Al  Al24  1  0.00492598  0.17219496  0.75000000  1.0
  Al  Al25  1  0.99507402  0.82780504  0.25000000  1.0
  Al  Al26  1  0.83271708  0.82865974  0.75000000  1.0
  Al  Al27  1  0.16728292  0.17134026  0.25000000  1.0
  Ir  Ir28  1  0.00000000  0.00000000  0.50000000  1.0
  Ir  Ir29  1  0.00000000  0.00000000  0.00000000  1.0
  Os  Os30  1  0.15752436  0.49568250  0.75000000  1.0
  Os  Os31  1  0.84247564  0.50431750  0.25000000  1.0
  Os  Os32  1  0.50652337  0.67233163  0.75000000  1.0
  Os  Os33  1  0.49483842  0.16699962  0.75000000  1.0
  Os  Os34  1  0.49347663  0.32766837  0.25000000  1.0
  Os  Os35  1  0.50516158  0.83300038  0.25000000  1.0

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