Yb4Al18(PdPt)3

High-Entropy Materials HEA

MP-ID: mp-3292702 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Yb4Al18(PdPt)3

MP-ID

mp-3292702

Elements

Sites

Density

7.3558

g/cm³

Volume

470.08

Å³

Cell a

7.5754

Cell b

7.5754

Cell c

9.4268

α Angle

89.99

β Angle

89.99

γ Angle

119.66

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
9.38	9.4268	27.2	(0,0,0,1)
13.45	6.5826	9.2	(1,0,-1,0)
13.52	6.5494	14.3	(1,-1,0,0)
16.42	5.3975	6.4	(1,0,-1,1)
16.42	5.3975	6.4	(0,1,-1,1)
16.43	5.3966	14.2	(1,0,-1,-1)
18.83	4.7134	7.5	(0,0,0,2)
23.21	3.8326	2.1	(1,0,-1,2)
23.21	3.8320	1.8	(1,0,-1,-2)
23.25	3.8257	5.7	(1,-1,0,2)
23.37	3.8069	13.7	(1,1,-2,0)
23.49	3.7876	26.7	(2,-1,-1,0)
25.23	3.5302	3.1	(1,1,-2,1)
25.23	3.5297	27.2	(1,1,-2,-1)
25.34	3.5147	54.9	(2,-1,-1,1)
25.34	3.5144	3.3	(1,-2,1,1)
25.34	3.5144	3.3	(2,-1,-1,-1)
27.09	3.2913	1.8	(2,0,-2,0)
27.23	3.2747	5.4	(2,-2,0,0)
28.40	3.1423	2.1	(0,0,0,3)
28.73	3.1075	6.2	(2,0,-2,1)
28.73	3.1072	6.9	(2,0,-2,-1)
30.17	2.9619	36.0	(1,1,-2,2)
30.18	2.9613	37.2	(1,1,-2,-2)

Get direct link

Energy Properties

Formation Energy/atom

-0.80048

eV/atom

Energy/atom

-18.32333

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.3233

eV/atom

Volume/atom

16.79

Å³

c/a Ratio

1.2444

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.8280

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003890

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

0.3941

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.065%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3445

smaller = more stable mixing

VEC

6.071

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-25.714

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7507

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfiwk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292702

Reference Citation

The crystal structure and related material properties of Yb4Al18(PdPt)3 were obtained from the Materials Project database (MP-ID: mp-3292702, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Yb4Al18(PdPt)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.57541759
_cell_length_b   7.57541760
_cell_length_c   9.42682574
_cell_angle_alpha   89.99435376
_cell_angle_beta   89.99435146
_cell_angle_gamma   119.66413320
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb4Al18(PdPt)3
_chemical_formula_sum   'Yb4 Al18 Pd3 Pt3'
_cell_volume   470.07717690
_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
  Yb  Yb0  1  0.99648137  0.67008064  0.25102453  1.0
  Yb  Yb1  1  0.00351863  0.32991936  0.74897547  1.0
  Yb  Yb2  1  0.67008064  0.99648137  0.25102453  1.0
  Yb  Yb3  1  0.32991936  0.00351863  0.74897547  1.0
  Al  Al4  1  0.13100399  0.13100399  0.24977827  1.0
  Al  Al5  1  0.86899601  0.86899601  0.75022173  1.0
  Al  Al6  1  0.00125029  0.33469549  0.07636741  1.0
  Al  Al7  1  0.99874971  0.66530451  0.92363259  1.0
  Al  Al8  1  0.99945591  0.66553023  0.57592267  1.0
  Al  Al9  1  0.33446977  0.00054409  0.42407733  1.0
  Al  Al10  1  0.00054409  0.33446977  0.42407733  1.0
  Al  Al11  1  0.66553023  0.99945591  0.57592267  1.0
  Al  Al12  1  0.66530451  0.99874971  0.92363259  1.0
  Al  Al13  1  0.33469549  0.00125029  0.07636741  1.0
  Al  Al14  1  0.33316993  0.33316993  0.55497191  1.0
  Al  Al15  1  0.66683007  0.66683007  0.44502809  1.0
  Al  Al16  1  0.66623355  0.66623355  0.05633521  1.0
  Al  Al17  1  0.33376645  0.33376645  0.94366479  1.0
  Al  Al18  1  0.34033607  0.54524934  0.24992972  1.0
  Al  Al19  1  0.65966393  0.45475066  0.75007028  1.0
  Al  Al20  1  0.54524934  0.34033607  0.24992972  1.0
  Al  Al21  1  0.45475066  0.65966393  0.75007028  1.0
  Pd  Pd22  1  0.67210268  0.32789732  0.00000000  1.0
  Pd  Pd23  1  0.32789732  0.67210268  1.00000000  1.0
  Pd  Pd24  1  0.00000000  0.00000000  0.00000000  1.0
  Pt  Pt25  1  0.32798968  0.67201032  0.50000000  1.0
  Pt  Pt26  1  0.67201032  0.32798968  0.50000000  1.0
  Pt  Pt27  1  0.00000000  0.00000000  0.50000000  1.0

Get direct link