PaAl6(ZnCu2)2

High-Entropy Materials HEA

MP-ID: mp-3247392 · Space group: Fmm2 (#42)

Materials Project API

Basic Information

Formula

PaAl6(ZnCu2)2

MP-ID

mp-3247392

Elements

Sites

Density

6.6780

g/cm³

Volume

193.44

Å³

Cell a

6.6751

Cell b

6.6751

Cell c

6.6580

α Angle

98.41

β Angle

98.41

γ Angle

135.10

Space Group

Fmm2

Point Group

mm2

Crystal System

Orthorhombic

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
14.36	6.1693	15.1	(1,-1,0)
14.40	6.1509	19.7	(0,0,1)
20.18	4.3997	74.5	(1,0,0)
20.39	4.3558	1.5	(1,-1,1)
28.82	3.0978	29.2	(2,-1,0)
28.87	3.0931	24.2	(1,0,1)
28.95	3.0847	22.1	(2,-2,0)
29.03	3.0754	23.6	(0,0,2)
32.47	2.7574	16.9	(2,-2,1)
32.53	2.7524	17.8	(1,-1,2)
35.21	2.5488	7.4	(1,1,-1)
35.58	2.5232	17.2	(1,-2,-1)
35.58	2.5232	51.6	(2,-1,-2)
38.21	2.3557	3.1	(2,0,-1)
38.22	2.3547	4.2	(1,1,-2)
41.03	2.1999	100.0	(2,0,0)
41.30	2.1858	20.4	(2,-3,0)
41.30	2.1858	20.4	(3,-2,-1)
41.40	2.1809	39.9	(1,0,2)
41.46	2.1779	27.7	(2,-2,-2)
41.46	2.1779	27.7	(2,-2,2)
44.03	2.0564	8.0	(3,-3,0)
44.17	2.0503	7.8	(0,0,3)
46.20	1.9648	2.3	(1,-3,1)

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Energy Properties

Formation Energy/atom

-0.26171

eV/atom

Energy/atom

-13.98917

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.9892

eV/atom

Volume/atom

14.88

Å³

c/a Ratio

0.9974

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.5656

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002920

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.462

Element Family

PostTransition-Noble

Solute Fraction

0.538

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2048

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0167

J/mol·K

Ω Parameter

7.7367

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.515%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1396

smaller = more stable mixing

VEC

7.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.420

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8691

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahctvs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3247392

Reference Citation

The crystal structure and related material properties of PaAl6(ZnCu2)2 were obtained from the Materials Project database (MP-ID: mp-3247392, 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_PaAl6(ZnCu2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.67509930
_cell_length_b   6.67509995
_cell_length_c   6.65802842
_cell_angle_alpha   98.40525439
_cell_angle_beta   98.40525457
_cell_angle_gamma   135.10489698
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PaAl6(ZnCu2)2
_chemical_formula_sum   'Pa1 Al6 Zn2 Cu4'
_cell_volume   193.43675581
_cell_formula_units_Z   1
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  0.99906734  0.99906734  0.99813568  1.0
  Al  Al1  1  0.00005748  0.34902778  0.34908526  1.0
  Al  Al2  1  0.34902778  0.00005748  0.34908526  1.0
  Al  Al3  1  0.72036585  0.50064600  0.22101085  1.0
  Al  Al4  1  0.50064600  0.72036585  0.22101085  1.0
  Al  Al5  1  0.50180725  0.27688586  0.77869311  1.0
  Al  Al6  1  0.27688586  0.50180725  0.77869311  1.0
  Zn  Zn7  1  0.64910145  0.99960393  0.64870438  1.0
  Zn  Zn8  1  0.99960393  0.64910145  0.64870438  1.0
  Cu  Cu9  1  0.00141085  0.00141085  0.50005448  1.0
  Cu  Cu10  1  0.50169229  0.00169229  0.00338459  1.0
  Cu  Cu11  1  0.00169229  0.50169229  0.00338459  1.0
  Cu  Cu12  1  0.49864363  0.49864363  0.50005448  1.0

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