Y4Al18Co5Pd

高熵材料 HEA

MP-ID: mp-3294310 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Y4Al18Co5Pd

MP-ID

mp-3294310

Elements

Sites

Density

4.6958

g/cm³

Volume

439.34

Å³

Cell a

7.3622

Cell b

7.3622

Cell c

9.2767

α Angle

89.85

β Angle

89.85

γ Angle

119.10

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

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
9.53	9.2765	2.0	(0,0,0,1)
13.77	6.4328	14.0	(1,0,-1,0)
13.95	6.3467	1.7	(1,-1,0,0)
16.74	5.2975	13.5	(1,0,-1,1)
16.81	5.2749	1.7	(1,0,-1,-1)
16.93	5.2381	1.5	(1,-1,0,1)
19.13	4.6383	5.3	(0,0,0,2)
23.76	3.7448	6.8	(1,-1,0,2)
23.85	3.7310	4.9	(1,1,-2,0)
24.18	3.6806	9.5	(2,-1,-1,0)
25.69	3.4679	12.1	(1,1,-2,1)
25.78	3.4552	5.2	(1,1,-2,-1)
26.02	3.4242	5.2	(2,-1,-1,1)
26.02	3.4242	5.2	(1,-2,1,-1)
26.07	3.4181	23.9	(2,-1,-1,-1)
27.74	3.2164	2.4	(2,0,-2,0)
27.74	3.2164	2.4	(0,2,-2,0)
28.12	3.1733	4.6	(2,-2,0,0)
29.35	3.0432	2.4	(2,0,-2,1)
29.43	3.0346	10.3	(2,0,-2,-1)
30.67	2.9148	16.3	(1,1,-2,2)
30.84	2.8997	16.8	(1,1,-2,-2)
30.98	2.8868	18.1	(2,-1,-1,2)
30.98	2.8868	18.1	(1,-2,1,-2)

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Energy Properties

Formation Energy/atom

-0.59089

eV/atom

Energy/atom

-11.00388

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.0039

eV/atom

Volume/atom

15.69

Å³

c/a Ratio

1.2601

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0063

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 · 0.643

Element Family

PostTransition-Noble

Solute Fraction

0.357

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9887

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2198

J/mol·K

Ω Parameter

0.3174

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.943%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2168

smaller = more stable mixing

VEC

4.321

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-32.059

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7132

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflgg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294310

Reference Citation

The crystal structure and related material properties of Y4Al18Co5Pd were obtained from the Materials Project database (MP-ID: mp-3294310, 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_Y4Al18Co5Pd
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.36214708
_cell_length_b   7.36214660
_cell_length_c   9.27664853
_cell_angle_alpha   89.84603797
_cell_angle_beta   89.84603468
_cell_angle_gamma   119.09897121
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y4Al18Co5Pd
_chemical_formula_sum   'Y4 Al18 Co5 Pd1'
_cell_volume   439.33572872
_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
  Y  Y0  1  0.99451633  0.67489622  0.25141117  1.0
  Y  Y1  1  0.00548367  0.32510378  0.74858883  1.0
  Y  Y2  1  0.67489622  0.99451633  0.25141117  1.0
  Y  Y3  1  0.32510378  0.00548367  0.74858883  1.0
  Al  Al4  1  0.13302453  0.13302453  0.25839872  1.0
  Al  Al5  1  0.86697547  0.86697547  0.74160128  1.0
  Al  Al6  1  0.33242311  0.33242311  0.53932288  1.0
  Al  Al7  1  0.65952954  0.65952954  0.04550935  1.0
  Al  Al8  1  0.34047046  0.34047046  0.95449065  1.0
  Al  Al9  1  0.66757689  0.66757689  0.46067712  1.0
  Al  Al10  1  0.33984029  0.55554776  0.25143473  1.0
  Al  Al11  1  0.66015971  0.44445224  0.74856527  1.0
  Al  Al12  1  0.55554776  0.33984029  0.25143473  1.0
  Al  Al13  1  0.44445224  0.66015971  0.74856527  1.0
  Al  Al14  1  0.00116727  0.34436133  0.07363333  1.0
  Al  Al15  1  0.00207683  0.66387341  0.56999104  1.0
  Al  Al16  1  0.33612659  0.99792317  0.43000896  1.0
  Al  Al17  1  0.65563867  0.99883273  0.92636667  1.0
  Al  Al18  1  0.99883273  0.65563867  0.92636667  1.0
  Al  Al19  1  0.99792317  0.33612659  0.43000896  1.0
  Al  Al20  1  0.66387341  0.00207683  0.56999104  1.0
  Al  Al21  1  0.34436133  0.00116727  0.07363333  1.0
  Co  Co22  1  0.00000000  0.00000000  0.50000000  1.0
  Co  Co23  1  0.67149860  0.32850140  1.00000000  1.0
  Co  Co24  1  0.32862655  0.67137345  0.50000000  1.0
  Co  Co25  1  0.32850140  0.67149860  0.00000000  1.0
  Co  Co26  1  0.67137345  0.32862655  0.50000000  1.0
  Pd  Pd27  1  0.00000000  0.00000000  0.00000000  1.0

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