Y2Al9Co2Pd

高熵材料 HEA

MP-ID: mp-3296334 · Space group: C222_1 (#20)

Materials Project API

Basic Information

Formula

Y2Al9Co2Pd

MP-ID

mp-3296334

Elements

Sites

Density

4.8024

g/cm³

Volume

446.00

Å³

Cell a

7.4209

Cell b

7.4209

Cell c

9.3095

α Angle

90.00

β Angle

90.00

γ Angle

119.55

Space Group

C222_1

Point Group

222

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
13.81	6.4120	12.1	(1,-1,0,0)
16.71	5.3050	19.5	(1,0,-1,1)
16.79	5.2806	3.2	(1,-1,0,1)
19.07	4.6548	8.8	(0,0,0,2)
23.56	3.7757	6.8	(1,0,-1,2)
23.82	3.7358	6.9	(1,1,-2,0)
23.98	3.7103	14.6	(2,-1,-1,0)
25.69	3.4671	13.7	(1,1,-2,1)
25.85	3.4467	31.7	(2,-1,-1,1)
27.83	3.2060	8.8	(2,-2,0,0)
29.28	3.0498	14.0	(2,0,-2,1)
29.47	3.0313	2.2	(2,-2,0,1)
30.69	2.9135	39.7	(1,1,-2,2)
30.82	2.9014	75.3	(2,-1,-1,2)
32.00	2.7968	7.5	(1,0,-1,3)
32.04	2.7932	1.3	(1,-1,0,3)
33.79	2.6525	10.9	(2,0,-2,2)
33.95	2.6403	10.2	(2,-2,0,2)
36.76	2.4449	10.7	(2,1,-3,0)
37.06	2.4258	1.5	(3,-2,-1,0)
37.68	2.3871	35.4	(1,1,-2,3)
37.79	2.3804	74.1	(2,-1,-1,3)
38.05	2.3647	4.9	(2,1,-3,1)
38.24	2.3539	17.7	(3,-1,-2,1)

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Energy Properties

Formation Energy/atom

-0.63451

eV/atom

Energy/atom

-11.39487

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.3949

eV/atom

Volume/atom

15.93

Å³

c/a Ratio

1.2545

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.643

Element Family

PostTransition-Noble

Solute Fraction

0.357

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0285

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.5511

J/mol·K

Ω Parameter

0.3014

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.645%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2374

smaller = more stable mixing

VEC

4.357

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-35.186

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7419

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfogc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296334

Reference Citation

The crystal structure and related material properties of Y2Al9Co2Pd were obtained from the Materials Project database (MP-ID: mp-3296334, 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_Y2Al9Co2Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.42087889
_cell_length_b   7.42087861
_cell_length_c   9.30950123
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.54723223
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2Al9Co2Pd
_chemical_formula_sum   'Y4 Al18 Co4 Pd2'
_cell_volume   445.99615163
_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
  Y  Y0  1  0.99279130  0.66836037  0.25007615  1.0
  Y  Y1  1  0.00720870  0.33163963  0.75007615  1.0
  Y  Y2  1  0.66836037  0.99279130  0.24992385  1.0
  Y  Y3  1  0.33163963  0.00720870  0.74992385  1.0
  Al  Al4  1  0.12105438  0.12105438  0.25000000  1.0
  Al  Al5  1  0.87894562  0.87894562  0.75000000  1.0
  Al  Al6  1  0.33180649  0.32643873  0.54519019  1.0
  Al  Al7  1  0.66819351  0.67356127  0.04519019  1.0
  Al  Al8  1  0.32643873  0.33180649  0.95480981  1.0
  Al  Al9  1  0.67356127  0.66819351  0.45480981  1.0
  Al  Al10  1  0.34023038  0.54798243  0.24161103  1.0
  Al  Al11  1  0.65976962  0.45201757  0.74161103  1.0
  Al  Al12  1  0.54798243  0.34023038  0.25838897  1.0
  Al  Al13  1  0.45201757  0.65976962  0.75838897  1.0
  Al  Al14  1  0.00701448  0.33359599  0.07164465  1.0
  Al  Al15  1  0.99298552  0.66640401  0.57164465  1.0
  Al  Al16  1  0.33359599  0.00701448  0.42835535  1.0
  Al  Al17  1  0.66640401  0.99298552  0.92835535  1.0
  Al  Al18  1  0.00917520  0.67394403  0.92784258  1.0
  Al  Al19  1  0.99082480  0.32605597  0.42784258  1.0
  Al  Al20  1  0.67394403  0.00917520  0.57215742  1.0
  Al  Al21  1  0.32605597  0.99082480  0.07215742  1.0
  Co  Co22  1  0.00032491  0.99967509  0.00000000  1.0
  Co  Co23  1  0.99967509  0.00032491  0.50000000  1.0
  Co  Co24  1  0.32949280  0.67050720  0.00000000  1.0
  Co  Co25  1  0.67050720  0.32949280  0.50000000  1.0
  Pd  Pd26  1  0.67226483  0.32773517  0.00000000  1.0
  Pd  Pd27  1  0.32773517  0.67226483  0.50000000  1.0

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