Y4Al18(OsPd)3

High-Entropy Materials HEA

MP-ID: mp-3296172 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

Y4Al18(OsPd)3

MP-ID

mp-3296172

Elements

Sites

Density

6.1122

g/cm³

Volume

470.34

Å³

Cell a

7.5439

Cell b

7.5439

Cell c

9.4777

α Angle

90.04

β Angle

90.04

γ Angle

119.31

Space Group

Point Group

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
9.33	9.4777	4.5	(0,0,0,1)
13.46	6.5782	24.6	(1,0,-1,0)
13.60	6.5103	1.4	(1,-1,0,0)
16.39	5.4075	7.9	(1,0,-1,-1)
16.41	5.4008	2.8	(1,0,-1,1)
16.52	5.3663	2.8	(1,-1,0,1)
18.73	4.7389	51.3	(0,0,0,2)
23.12	3.8475	1.7	(1,0,-1,-2)
23.15	3.8426	1.6	(1,0,-1,2)
23.22	3.8314	7.1	(1,-1,0,2)
23.34	3.8113	34.9	(1,1,-2,0)
23.59	3.7717	67.5	(2,-1,-1,0)
25.17	3.5380	1.6	(1,1,-2,-1)
25.20	3.5342	6.6	(1,1,-2,1)
25.41	3.5053	13.7	(2,-1,-1,-1)
25.42	3.5035	3.5	(2,-1,-1,1)
27.11	3.2891	4.5	(2,0,-2,0)
28.72	3.1086	2.0	(2,0,-2,-1)
28.74	3.1061	4.9	(2,0,-2,1)
30.07	2.9722	36.4	(1,1,-2,-2)
30.11	2.9677	38.3	(1,1,-2,2)
30.28	2.9522	76.4	(2,-1,-1,-2)
30.30	2.9500	73.4	(2,-1,-1,2)
31.43	2.8464	2.6	(1,0,-1,3)

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Energy Properties

Formation Energy/atom

-0.74553

eV/atom

Energy/atom

-16.11228

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.1123

eV/atom

Volume/atom

16.80

Å³

c/a Ratio

1.2563

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0073

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 · 0.643

Element Family

PostTransition-Noble

Solute Fraction

0.357

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0406

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6520

J/mol·K

Ω Parameter

0.3357

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.439%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3022

smaller = more stable mixing

VEC

4.286

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-36.267

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7507

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnzw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296172

Reference Citation

The crystal structure and related material properties of Y4Al18(OsPd)3 were obtained from the Materials Project database (MP-ID: mp-3296172, 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_Y4Al18(OsPd)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.54389712
_cell_length_b   7.54389714
_cell_length_c   9.47773069
_cell_angle_alpha   90.04429429
_cell_angle_beta   90.04429440
_cell_angle_gamma   119.30873930
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y4Al18(OsPd)3
_chemical_formula_sum   'Y4 Al18 Os3 Pd3'
_cell_volume   470.33703229
_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  0.99347028  0.67266464  0.24828545  1.0
  Y  Y1  1  0.00542869  0.32648192  0.75111948  1.0
  Y  Y2  1  0.67351808  0.99457131  0.24888052  1.0
  Y  Y3  1  0.32733536  0.00652972  0.75171455  1.0
  Al  Al4  1  0.12808260  0.12925895  0.25008664  1.0
  Al  Al5  1  0.87074105  0.87191740  0.74991336  1.0
  Al  Al6  1  0.99768459  0.32982495  0.07392994  1.0
  Al  Al7  1  0.99297876  0.66249624  0.92574677  1.0
  Al  Al8  1  0.99764730  0.66980447  0.57556612  1.0
  Al  Al9  1  0.33019553  0.00235270  0.42443388  1.0
  Al  Al10  1  0.00139913  0.33186550  0.42539993  1.0
  Al  Al11  1  0.66813450  0.99860087  0.57460007  1.0
  Al  Al12  1  0.67017505  0.00231541  0.92607006  1.0
  Al  Al13  1  0.33750376  0.00702124  0.07425323  1.0
  Al  Al14  1  0.32984390  0.33077576  0.55141247  1.0
  Al  Al15  1  0.66922424  0.67015610  0.44858753  1.0
  Al  Al16  1  0.67212575  0.66553072  0.04551205  1.0
  Al  Al17  1  0.33446928  0.32787425  0.95448795  1.0
  Al  Al18  1  0.34072876  0.54710526  0.24977033  1.0
  Al  Al19  1  0.65729735  0.45084466  0.75336808  1.0
  Al  Al20  1  0.54915534  0.34270265  0.24663192  1.0
  Al  Al21  1  0.45289474  0.65927124  0.75022967  1.0
  Os  Os22  1  0.67258697  0.32741303  0.00000000  1.0
  Os  Os23  1  0.00139971  0.99860029  0.00000000  1.0
  Os  Os24  1  0.99926169  0.00073831  0.50000000  1.0
  Pd  Pd25  1  0.32796151  0.67203849  0.00000000  1.0
  Pd  Pd26  1  0.32714395  0.67285605  0.50000000  1.0
  Pd  Pd27  1  0.67161213  0.32838787  0.50000000  1.0

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