Y2Er(Si3Pd10)2

High-Entropy Materials HEA

MP-ID: mp-3292383 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Y2Er(Si3Pd10)2

MP-ID

mp-3292383

Elements

Sites

Density

9.6218

g/cm³

Volume

455.95

Å³

Cell a

8.6393

Cell b

8.6393

Cell c

8.6393

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

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
12.55	7.0540	2.5	(1,0,0)
14.50	6.1089	2.3	(1,1,0)
24.16	3.6838	7.6	(1,1,-1)
25.25	3.5270	5.7	(2,0,0)
29.24	3.0545	2.7	(2,2,0)
32.78	2.7320	24.2	(2,1,-1)
36.01	2.4940	47.5	(2,-1,-1)
38.28	2.3513	100.0	(0,3,0)
38.28	2.3513	100.0	(3,0,0)
41.82	2.1598	50.9	(2,0,-2)
43.84	2.0652	26.9	(3,1,-1)
43.84	2.0652	16.2	(4,3,2)
44.49	2.0363	4.1	(1,0,-3)
44.49	2.0363	25.9	(3,0,-1)
47.04	1.9318	2.3	(3,2,-1)
48.88	1.8632	4.8	(4,1,0)
49.49	1.8419	8.2	(2,2,-2)
49.49	1.8419	5.9	(4,2,0)
53.57	1.7108	1.3	(3,0,-2)
54.13	1.6943	7.9	(3,1,-2)
57.98	1.5906	1.3	(3,2,-2)
60.63	1.5272	8.4	(4,4,0)
62.19	1.4926	3.0	(3,-2,-2)
62.71	1.4816	7.8	(5,1,0)

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Energy Properties

Formation Energy/atom

-0.83679

eV/atom

Energy/atom

-21.05763

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.0576

eV/atom

Volume/atom

15.72

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

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 · 0.690

Element Family

4d-TM

Solute Fraction

0.310

Interstitial Fraction

0.207

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8828

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.3393

J/mol·K

Ω Parameter

0.4960

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.759%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3002

smaller = more stable mixing

VEC

8.345

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-26.572

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6368

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfikd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292383

Reference Citation

The crystal structure and related material properties of Y2Er(Si3Pd10)2 were obtained from the Materials Project database (MP-ID: mp-3292383, 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_Y2Er(Si3Pd10)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.63930466
_cell_length_b   8.63930474
_cell_length_c   8.63930502
_cell_angle_alpha   60.00000268
_cell_angle_beta   60.00000234
_cell_angle_gamma   60.00000405
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2Er(Si3Pd10)2
_chemical_formula_sum   'Y2 Er1 Si6 Pd20'
_cell_volume   455.95441193
_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  0.25000000  0.25000000  0.25000000  1.0
  Y  Y1  1  0.75000000  0.75000000  0.75000000  1.0
  Er  Er2  1  0.00000000  0.00000000  0.00000000  1.0
  Si  Si3  1  0.73313561  0.26686439  0.26686439  1.0
  Si  Si4  1  0.26686439  0.73313561  0.73313561  1.0
  Si  Si5  1  0.26686439  0.73313561  0.26686439  1.0
  Si  Si6  1  0.73313561  0.26686439  0.73313561  1.0
  Si  Si7  1  0.26686439  0.26686439  0.73313561  1.0
  Si  Si8  1  0.73313561  0.73313561  0.26686439  1.0
  Pd  Pd9  1  0.34522799  1.00000000  0.00000000  1.0
  Pd  Pd10  1  0.65477201  0.00000000  0.00000000  1.0
  Pd  Pd11  1  1.00000000  0.34522799  0.65477201  1.0
  Pd  Pd12  1  0.00000000  0.65477201  0.34522799  1.0
  Pd  Pd13  1  1.00000000  0.34522799  0.00000000  1.0
  Pd  Pd14  1  0.65477201  0.00000000  0.34522799  1.0
  Pd  Pd15  1  0.00000000  0.65477201  0.00000000  1.0
  Pd  Pd16  1  0.34522799  1.00000000  0.65477201  1.0
  Pd  Pd17  1  1.00000000  1.00000000  0.34522799  1.0
  Pd  Pd18  1  0.00000000  0.00000000  0.65477201  1.0
  Pd  Pd19  1  0.65477201  0.34522799  1.00000000  1.0
  Pd  Pd20  1  0.34522799  0.65477201  0.00000000  1.0
  Pd  Pd21  1  0.38395401  0.38395401  0.38395401  1.0
  Pd  Pd22  1  0.61604599  0.61604599  0.61604599  1.0
  Pd  Pd23  1  0.38395401  0.38395401  0.84813896  1.0
  Pd  Pd24  1  0.38395401  0.84813896  0.38395401  1.0
  Pd  Pd25  1  0.61604599  0.61604599  0.15186104  1.0
  Pd  Pd26  1  0.61604599  0.15186104  0.61604599  1.0
  Pd  Pd27  1  0.84813896  0.38395401  0.38395401  1.0
  Pd  Pd28  1  0.15186104  0.61604599  0.61604599  1.0

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