Pa3Al12ZnCo2

High-Entropy Materials HEA

MP-ID: mp-3296707 · Space group: P-6 (#174)

Materials Project API

Basic Information

Formula

Pa3Al12ZnCo2

MP-ID

mp-3296707

Elements

Sites

Density

6.5759

g/cm³

Volume

303.06

Å³

Cell a

9.2900

Cell b

9.2900

Cell c

4.0548

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6

Point Group

-6

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
11.00	8.0454	23.3	(1,0,-1,0)
11.00	8.0454	11.6	(0,1,-1,0)
19.11	4.6450	33.4	(2,-1,-1,0)
19.11	4.6450	66.8	(1,1,-2,0)
21.92	4.0548	86.6	(0,0,0,1)
22.10	4.0227	20.6	(2,-2,0,0)
22.10	4.0227	41.2	(2,0,-2,0)
24.59	3.6209	15.8	(1,0,-1,1)
29.24	3.0547	100.0	(2,-1,-1,1)
29.37	3.0409	14.4	(3,-1,-2,0)
29.37	3.0409	28.8	(2,1,-3,0)
31.32	2.8558	47.7	(2,0,-2,1)
31.32	2.8558	23.8	(0,2,-2,1)
33.41	2.6818	22.6	(3,0,-3,0)
33.41	2.6818	11.3	(0,3,-3,0)
36.95	2.4328	55.2	(3,-1,-2,1)
36.95	2.4328	66.9	(2,1,-3,1)
38.77	2.3225	3.5	(4,-2,-2,0)
38.77	2.3225	7.0	(2,2,-4,0)
40.32	2.2368	52.9	(3,0,-3,1)
40.32	2.2368	26.4	(0,3,-3,1)
40.42	2.2314	71.8	(4,-1,-3,0)
40.42	2.2314	35.9	(1,3,-4,0)
44.70	2.0274	39.1	(0,0,0,2)

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Energy Properties

Formation Energy/atom

-0.36637

eV/atom

Energy/atom

-19.62928

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.6293

eV/atom

Volume/atom

16.84

Å³

c/a Ratio

0.4365

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0053

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000020

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

1.6988

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.893%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1001

smaller = more stable mixing

VEC

4.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.547

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7023

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfoul

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296707

Reference Citation

The crystal structure and related material properties of Pa3Al12ZnCo2 were obtained from the Materials Project database (MP-ID: mp-3296707, 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_Pa3Al12ZnCo2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.29002233
_cell_length_b   9.29002039
_cell_length_c   4.05480769
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001035
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pa3Al12ZnCo2
_chemical_formula_sum   'Pa3 Al12 Zn1 Co2'
_cell_volume   303.06394566
_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  0.01056613  0.41410823  0.00000000  1.0
  Pa  Pa1  1  0.58589177  0.59645790  0.00000000  1.0
  Pa  Pa2  1  0.40354210  0.98943387  0.00000000  1.0
  Al  Al3  1  0.00051840  0.74709044  0.00000000  1.0
  Al  Al4  1  0.25290956  0.25342797  0.00000000  1.0
  Al  Al5  1  0.74657203  0.99948160  0.00000000  1.0
  Al  Al6  1  0.00168224  0.16593805  0.50000000  1.0
  Al  Al7  1  0.83406195  0.83574419  0.50000000  1.0
  Al  Al8  1  0.16425581  0.99831776  0.50000000  1.0
  Al  Al9  1  0.29627317  0.48125589  0.50000000  1.0
  Al  Al10  1  0.18498371  0.70372683  0.50000000  1.0
  Al  Al11  1  0.51874411  0.81501629  0.50000000  1.0
  Al  Al12  1  0.82463479  0.52921355  0.50000000  1.0
  Al  Al13  1  0.70457775  0.17536521  0.50000000  1.0
  Al  Al14  1  0.47078645  0.29542225  0.50000000  1.0
  Zn  Zn15  1  0.66666700  0.33333300  0.00000000  1.0
  Co  Co16  1  0.33333300  0.66666700  0.00000000  1.0
  Co  Co17  1  0.00000000  0.00000000  0.00000000  1.0

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