La2Yb(Si3Pd10)2

High-Entropy Materials HEA

MP-ID: mp-3292335 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

La2Yb(Si3Pd10)2

MP-ID

mp-3292335

Elements

Sites

Density

9.8012

g/cm³

Volume

465.53

Å³

Cell a

8.6994

Cell b

8.6994

Cell c

8.6994

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
12.46	7.1030	1.0	(1,0,0)
23.99	3.7094	3.5	(2,1,0)
25.07	3.5515	1.1	(2,0,0)
32.55	2.7510	12.9	(2,-1,1)
32.55	2.7510	6.5	(3,2,1)
35.75	2.5113	18.2	(3,0,1)
35.75	2.5113	13.0	(3,3,2)
38.00	2.3677	100.0	(3,0,0)
41.52	2.1748	29.1	(2,0,-2)
43.52	2.0796	20.4	(3,1,-1)
44.17	2.0505	10.3	(3,0,-1)
46.70	1.9452	2.6	(3,2,-1)
48.52	1.8762	1.4	(4,1,0)
49.12	1.8547	9.7	(4,2,0)
53.17	1.7227	1.3	(5,2,2)
53.73	1.7061	1.1	(3,-2,1)
53.73	1.7061	2.2	(5,3,2)
60.17	1.5379	4.6	(4,4,0)
61.72	1.5030	1.5	(5,2,0)
62.23	1.4919	5.5	(5,1,0)
64.24	1.4499	4.7	(3,-3,0)
64.24	1.4499	23.6	(6,3,3)
65.73	1.4206	14.2	(5,0,0)
68.18	1.3755	2.2	(4,2,-2)

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Energy Properties

Formation Energy/atom

-0.83896

eV/atom

Energy/atom

-21.80002

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.8000

eV/atom

Volume/atom

16.05

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0004

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

0.5236

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.792%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3360

smaller = more stable mixing

VEC

8.414

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-24.246

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6368

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfiih

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292335

Reference Citation

The crystal structure and related material properties of La2Yb(Si3Pd10)2 were obtained from the Materials Project database (MP-ID: mp-3292335, 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_La2Yb(Si3Pd10)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.69936991
_cell_length_b   8.69937038
_cell_length_c   8.69936983
_cell_angle_alpha   60.00000206
_cell_angle_beta   60.00000028
_cell_angle_gamma   60.00000411
_symmetry_Int_Tables_number   1
_chemical_formula_structural   La2Yb(Si3Pd10)2
_chemical_formula_sum   'La2 Yb1 Si6 Pd20'
_cell_volume   465.53081855
_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
  La  La0  1  0.25000000  0.25000000  0.25000000  1.0
  La  La1  1  0.75000000  0.75000000  0.75000000  1.0
  Yb  Yb2  1  0.00000000  0.00000000  0.00000000  1.0
  Si  Si3  1  0.73493637  0.26506363  0.26506363  1.0
  Si  Si4  1  0.26506363  0.73493637  0.73493637  1.0
  Si  Si5  1  0.26506363  0.73493637  0.26506363  1.0
  Si  Si6  1  0.73493637  0.26506363  0.73493637  1.0
  Si  Si7  1  0.26506363  0.26506363  0.73493637  1.0
  Si  Si8  1  0.73493637  0.73493637  0.26506363  1.0
  Pd  Pd9  1  0.38585008  0.38585008  0.38585008  1.0
  Pd  Pd10  1  0.61414992  0.61414992  0.61414992  1.0
  Pd  Pd11  1  0.38585008  0.38585008  0.84245177  1.0
  Pd  Pd12  1  0.38585008  0.84245177  0.38585008  1.0
  Pd  Pd13  1  0.61414992  0.61414992  0.15754823  1.0
  Pd  Pd14  1  0.61414992  0.15754823  0.61414992  1.0
  Pd  Pd15  1  0.84245177  0.38585008  0.38585008  1.0
  Pd  Pd16  1  0.15754823  0.61414992  0.61414992  1.0
  Pd  Pd17  1  0.34564248  0.00000000  0.00000000  1.0
  Pd  Pd18  1  0.65435752  1.00000000  0.00000000  1.0
  Pd  Pd19  1  0.00000000  0.34564248  0.65435752  1.0
  Pd  Pd20  1  1.00000000  0.65435752  0.34564248  1.0
  Pd  Pd21  1  0.00000000  0.34564248  0.00000000  1.0
  Pd  Pd22  1  0.65435752  1.00000000  0.34564248  1.0
  Pd  Pd23  1  1.00000000  0.65435752  1.00000000  1.0
  Pd  Pd24  1  0.34564248  0.00000000  0.65435752  1.0
  Pd  Pd25  1  0.00000000  0.00000000  0.34564248  1.0
  Pd  Pd26  1  0.00000000  0.00000000  0.65435752  1.0
  Pd  Pd27  1  0.65435752  0.34564248  0.00000000  1.0
  Pd  Pd28  1  0.34564248  0.65435752  1.00000000  1.0

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