Pa3Al12Ga2Co

高熵材料 HEA

MP-ID: mp-3294145 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

Pa3Al12Ga2Co

MP-ID

mp-3294145

Elements

Sites

Density

6.4458

g/cm³

Volume

313.07

Å³

Cell a

9.4719

Cell b

9.4719

Cell c

4.0294

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
10.79	8.2029	25.3	(1,0,-1,0)
18.74	4.7360	89.9	(2,-1,-1,0)
21.67	4.1015	46.3	(2,0,-2,0)
22.06	4.0294	72.0	(0,0,0,1)
24.62	3.6166	13.2	(1,0,-1,1)
28.80	3.1004	22.6	(3,-1,-2,0)
28.80	3.1004	11.3	(1,2,-3,0)
29.10	3.0689	88.5	(2,-1,-1,1)
31.12	2.8744	51.6	(2,0,-2,1)
32.75	2.7343	23.7	(3,0,-3,0)
32.75	2.7343	11.8	(0,3,-3,0)
36.57	2.4572	100.0	(3,-1,-2,1)
38.00	2.3680	3.7	(4,-2,-2,0)
38.00	2.3680	7.3	(2,2,-4,0)
39.61	2.2751	30.9	(4,-1,-3,0)
39.61	2.2751	61.9	(3,1,-4,0)
39.84	2.2626	51.2	(3,0,-3,1)
39.84	2.2626	25.6	(0,3,-3,1)
44.37	2.0415	17.9	(4,-2,-2,1)
45.00	2.0147	32.0	(0,0,0,2)
45.80	1.9811	17.7	(4,-1,-3,1)
45.80	1.9811	35.5	(3,1,-4,1)
46.41	1.9566	1.8	(1,0,-1,2)
48.37	1.8819	3.4	(5,-2,-3,0)

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Energy Properties

Formation Energy/atom

-0.32705

eV/atom

Energy/atom

-19.63111

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.6311

eV/atom

Volume/atom

17.39

Å³

c/a Ratio

0.4254

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0017

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.667

Element Family

PostTransition-Noble

Solute Fraction

0.333

Interstitial Fraction

0.000

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

2.7310

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.408%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1008

smaller = more stable mixing

VEC

3.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.145

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7023

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfkzx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294145

Reference Citation

The crystal structure and related material properties of Pa3Al12Ga2Co were obtained from the Materials Project database (MP-ID: mp-3294145, 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_Pa3Al12Ga2Co
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.47190188
_cell_length_b   9.47190004
_cell_length_c   4.02941078
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000643
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pa3Al12Ga2Co
_chemical_formula_sum   'Pa3 Al12 Ga2 Co1'
_cell_volume   313.07359794
_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  0.40499316  0.00000000  1.0
  Pa  Pa1  1  0.59500684  0.59500684  0.00000000  1.0
  Pa  Pa2  1  0.40499316  0.00000000  0.00000000  1.0
  Al  Al3  1  0.00000000  0.75151386  0.00000000  1.0
  Al  Al4  1  0.24848614  0.24848614  0.00000000  1.0
  Al  Al5  1  0.75151386  0.00000000  0.00000000  1.0
  Al  Al6  1  1.00000000  0.16302796  0.50000000  1.0
  Al  Al7  1  0.83697204  0.83697204  0.50000000  1.0
  Al  Al8  1  0.16302796  0.00000000  0.50000000  1.0
  Al  Al9  1  0.29356933  0.46628054  0.50000000  1.0
  Al  Al10  1  0.17271222  0.70643067  0.50000000  1.0
  Al  Al11  1  0.53371946  0.82728778  0.50000000  1.0
  Al  Al12  1  0.82728778  0.53371946  0.50000000  1.0
  Al  Al13  1  0.70643067  0.17271222  0.50000000  1.0
  Al  Al14  1  0.46628054  0.29356933  0.50000000  1.0
  Ga  Ga15  1  0.66666700  0.33333300  0.00000000  1.0
  Ga  Ga16  1  0.33333300  0.66666700  0.00000000  1.0
  Co  Co17  1  0.00000000  0.00000000  0.00000000  1.0

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