YAlPd2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1078242 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

YAlPd2

MP-ID

mp-1078242

Elements

Sites

Density

7.2828

g/cm³

Volume

149.91

Å³

Cell a

4.3595

Cell b

4.3595

Cell c

9.1080

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

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
19.49	4.5540	6.8	(0,0,0,2)
23.56	3.7755	20.1	(1,-1,0,0)
23.57	3.7753	40.3	(1,0,-1,0)
38.03	2.3660	50.0	(1,-1,0,3)
38.03	2.3659	100.0	(1,0,-1,3)
41.42	2.1798	62.3	(2,-1,-1,0)
41.43	2.1797	31.1	(1,1,-2,0)
46.17	1.9662	2.7	(2,-1,-1,2)
46.17	1.9661	1.4	(1,1,-2,2)
48.21	1.8878	2.9	(2,-2,0,0)
48.21	1.8877	5.7	(2,0,-2,0)
57.49	1.6031	14.6	(2,-2,0,3)
57.49	1.6031	29.3	(2,0,-2,3)
61.04	1.5180	6.6	(0,0,0,6)
65.40	1.4270	2.2	(3,-2,-1,0)
65.40	1.4270	2.2	(3,-1,-2,0)
65.40	1.4269	2.2	(2,1,-3,0)
66.37	1.4084	4.2	(1,-1,0,6)
66.37	1.4084	8.5	(1,0,-1,6)
73.30	1.2915	13.9	(3,-2,-1,3)
73.30	1.2914	13.9	(3,-1,-2,3)
73.31	1.2914	13.9	(2,1,-3,3)
75.55	1.2585	5.1	(3,-3,0,0)
75.55	1.2585	10.2	(3,0,-3,0)

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Energy Properties

Formation Energy/atom

-0.96448

eV/atom

Energy/atom

-19.20614

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.2061

eV/atom

Volume/atom

18.74

Å³

c/a Ratio

2.0892

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pd · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.2015

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

12.008%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4160

smaller = more stable mixing

VEC

6.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-68.504

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.509

Family

Pd-rich Multi-Component

Matrix Element

Pd · 0.500

Related Tasks

Related computation task IDs (5)

aaadmvem aaadsydo aaaemfqm aaaeuqfo aaafdjfm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1078242

Reference Citation

The crystal structure and related material properties of YAlPd2 were obtained from the Materials Project database (MP-ID: mp-1078242, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_YAlPd2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.35953197
_cell_length_b   4.35953197
_cell_length_c   9.10800993
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00320345
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YAlPd2
_chemical_formula_sum   'Y2 Al2 Pd4'
_cell_volume   149.90628482
_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  0.66666927  0.33333073  0.74999900  1.0
  Y  Y1  1  0.33333073  0.66666927  0.24999900  1.0
  Al  Al2  1  0.00000000  -0.00000000  0.50000000  1.0
  Al  Al3  1  0.00000000  -0.00000000  0.00000000  1.0
  Pd  Pd4  1  0.66666099  0.33333901  0.07780980  1.0
  Pd  Pd5  1  0.33333801  0.66666199  0.92219020  1.0
  Pd  Pd6  1  0.33333901  0.66666099  0.57780980  1.0
  Pd  Pd7  1  0.66666199  0.33333801  0.42219020  1.0

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