Pa6Al9IrPt2

High-Entropy Materials HEA

MP-ID: mp-3292876 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Pa6Al9IrPt2

MP-ID

mp-3292876

Elements

Sites

Density

10.8466

g/cm³

Volume

677.11

Å³

Cell a

9.6992

Cell b

9.6992

Cell c

8.3111

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
21.21	4.1887	69.4	(2,-1,-1,1)
21.38	4.1555	34.5	(0,0,0,2)
28.28	3.1555	5.9	(2,-1,-1,2)
31.96	2.7999	100.0	(3,0,-3,0)
31.96	2.7999	50.0	(3,-3,0,0)
37.08	2.4248	1.0	(4,-2,-2,0)
37.38	2.4055	89.8	(2,-1,-1,3)
38.68	2.3278	35.8	(4,-2,-2,1)
38.78	2.3220	28.5	(3,0,-3,2)
38.78	2.3220	57.0	(3,-3,0,2)
43.20	2.0943	5.7	(4,-2,-2,2)
47.61	1.9099	30.1	(2,-1,-1,4)
49.99	1.8246	24.3	(4,-2,-2,3)
51.02	1.7900	14.4	(5,-1,-4,1)
54.73	1.6771	1.6	(5,-1,-4,2)
55.04	1.6685	1.8	(3,0,-3,4)
56.97	1.6165	20.1	(6,-3,-3,0)
56.97	1.6165	10.1	(3,-6,3,0)
58.50	1.5778	11.7	(4,-2,-2,4)
58.72	1.5724	2.5	(2,-1,-1,5)
60.57	1.5287	45.4	(5,-1,-4,3)
61.56	1.5066	15.1	(6,-3,-3,2)
61.56	1.5066	7.5	(3,-6,3,2)
66.83	1.4000	17.2	(6,0,-6,0)

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Energy Properties

Formation Energy/atom

-0.67520

eV/atom

Energy/atom

-38.28964

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-38.2896

eV/atom

Volume/atom

18.81

Å³

c/a Ratio

0.8569

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.1253

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.006090

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.500

Element Family

PostTransition-Noble

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1175

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.2908

J/mol·K

Ω Parameter

1.0976

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.733%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2613

smaller = more stable mixing

VEC

4.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.352

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8061

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjdc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292876

Reference Citation

The crystal structure and related material properties of Pa6Al9IrPt2 were obtained from the Materials Project database (MP-ID: mp-3292876, 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_Pa6Al9IrPt2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.69918842
_cell_length_b   9.69918785
_cell_length_c   8.31106998
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999185
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pa6Al9IrPt2
_chemical_formula_sum   'Pa12 Al18 Ir2 Pt4'
_cell_volume   677.10866758
_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
  Pa  Pa0  1  0.33171495  1.00000000  0.08721523  1.0
  Pa  Pa1  1  0.66828505  0.00000000  0.91278477  1.0
  Pa  Pa2  1  1.00000000  0.33171495  0.08721523  1.0
  Pa  Pa3  1  0.66828505  0.00000000  0.58721523  1.0
  Pa  Pa4  1  1.00000000  0.33171495  0.41278477  1.0
  Pa  Pa5  1  0.00000000  0.66828505  0.91278477  1.0
  Pa  Pa6  1  0.33171495  1.00000000  0.41278477  1.0
  Pa  Pa7  1  0.00000000  0.66828505  0.58721523  1.0
  Pa  Pa8  1  0.66828505  0.66828505  0.08721523  1.0
  Pa  Pa9  1  0.33171495  0.33171495  0.91278477  1.0
  Pa  Pa10  1  0.33171495  0.33171495  0.58721523  1.0
  Pa  Pa11  1  0.66828505  0.66828505  0.41278477  1.0
  Al  Al12  1  0.16534808  0.49961290  0.75000000  1.0
  Al  Al13  1  0.83465192  0.50038710  0.25000000  1.0
  Al  Al14  1  0.50038710  0.66573518  0.75000000  1.0
  Al  Al15  1  0.49961290  0.16534808  0.75000000  1.0
  Al  Al16  1  0.49961290  0.33426482  0.25000000  1.0
  Al  Al17  1  0.50038710  0.83465192  0.25000000  1.0
  Al  Al18  1  0.33426482  0.83465192  0.75000000  1.0
  Al  Al19  1  0.66573518  0.50038710  0.75000000  1.0
  Al  Al20  1  0.66573518  0.16534808  0.25000000  1.0
  Al  Al21  1  0.33426482  0.49961290  0.25000000  1.0
  Al  Al22  1  0.83465192  0.33426482  0.75000000  1.0
  Al  Al23  1  0.16534808  0.66573518  0.25000000  1.0
  Al  Al24  1  0.16414235  0.00000000  0.75000000  1.0
  Al  Al25  1  0.83585765  1.00000000  0.25000000  1.0
  Al  Al26  1  0.00000000  0.16414235  0.75000000  1.0
  Al  Al27  1  1.00000000  0.83585765  0.25000000  1.0
  Al  Al28  1  0.83585765  0.83585765  0.75000000  1.0
  Al  Al29  1  0.16414235  0.16414235  0.25000000  1.0
  Ir  Ir30  1  0.00000000  0.00000000  0.50000000  1.0
  Ir  Ir31  1  0.00000000  0.00000000  0.00000000  1.0
  Pt  Pt32  1  0.33333300  0.66666700  0.50000000  1.0
  Pt  Pt33  1  0.66666700  0.33333300  0.50000000  1.0
  Pt  Pt34  1  0.66666700  0.33333300  0.00000000  1.0
  Pt  Pt35  1  0.33333300  0.66666700  0.00000000  1.0

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