Pa3Al12Zn2Co

High-Entropy Materials HEA

MP-ID: mp-3296708 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

Pa3Al12Zn2Co

MP-ID

mp-3296708

Elements

Sites

Density

6.4711

g/cm³

Volume

309.63

Å³

Cell a

9.4321

Cell b

9.4321

Cell c

4.0189

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

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
10.83	8.1684	27.9	(1,0,-1,0)
18.82	4.7160	99.7	(2,-1,-1,0)
21.76	4.0842	50.5	(2,0,-2,0)
22.12	4.0189	78.1	(0,0,0,1)
24.69	3.6061	13.7	(1,0,-1,1)
28.92	3.0874	36.5	(3,-1,-2,0)
29.20	3.0589	97.2	(2,-1,-1,1)
31.22	2.8646	56.3	(2,0,-2,1)
32.89	2.7228	38.9	(3,0,-3,0)
36.71	2.4483	35.9	(3,-1,-2,1)
36.71	2.4483	71.8	(2,1,-3,1)
38.17	2.3580	12.0	(4,-2,-2,0)
39.79	2.2655	100.0	(4,-1,-3,0)
40.00	2.2542	84.6	(3,0,-3,1)
44.55	2.0338	18.8	(4,-2,-2,1)
45.12	2.0094	34.8	(0,0,0,2)
45.99	1.9735	19.4	(4,-1,-3,1)
45.99	1.9735	38.8	(3,1,-4,1)
46.54	1.9513	1.9	(1,0,-1,2)
48.58	1.8740	7.8	(5,-2,-3,0)
48.58	1.8740	3.9	(2,3,-5,0)
49.29	1.8486	18.0	(2,-1,-1,2)
50.63	1.8030	11.4	(2,0,-2,2)
51.25	1.7825	1.5	(5,-1,-4,0)

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Energy Properties

Formation Energy/atom

-0.30854

eV/atom

Energy/atom

-19.33125

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.3313

eV/atom

Volume/atom

17.20

Å³

c/a Ratio

0.4261

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0019

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.667

Element Family

PostTransition-Noble

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9736

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0949

J/mol·K

Ω Parameter

3.4595

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.479%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.0790

smaller = more stable mixing

VEC

4.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.584

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7023

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfoum

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296708

Reference Citation

The crystal structure and related material properties of Pa3Al12Zn2Co were obtained from the Materials Project database (MP-ID: mp-3296708, 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_Pa3Al12Zn2Co
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.43208622
_cell_length_b   9.43208503
_cell_length_c   4.01886671
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000419
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pa3Al12Zn2Co
_chemical_formula_sum   'Pa3 Al12 Zn2 Co1'
_cell_volume   309.63474306
_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  0.00000000  0.40459061  0.00000000  1.0
  Pa  Pa1  1  0.59540939  0.59540939  0.00000000  1.0
  Pa  Pa2  1  0.40459061  0.00000000  0.00000000  1.0
  Al  Al3  1  0.00000000  0.74889804  0.00000000  1.0
  Al  Al4  1  0.25110196  0.25110196  0.00000000  1.0
  Al  Al5  1  0.74889804  0.00000000  0.00000000  1.0
  Al  Al6  1  1.00000000  0.16334560  0.50000000  1.0
  Al  Al7  1  0.83665440  0.83665440  0.50000000  1.0
  Al  Al8  1  0.16334560  0.00000000  0.50000000  1.0
  Al  Al9  1  0.29550959  0.47140010  0.50000000  1.0
  Al  Al10  1  0.17589151  0.70449041  0.50000000  1.0
  Al  Al11  1  0.52859990  0.82410849  0.50000000  1.0
  Al  Al12  1  0.82410849  0.52859990  0.50000000  1.0
  Al  Al13  1  0.70449041  0.17589151  0.50000000  1.0
  Al  Al14  1  0.47140010  0.29550959  0.50000000  1.0
  Zn  Zn15  1  0.66666700  0.33333300  0.00000000  1.0
  Zn  Zn16  1  0.33333300  0.66666700  0.00000000  1.0
  Co  Co17  1  0.00000000  0.00000000  0.00000000  1.0

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