CaYb(Si2Pd7)3

High-Entropy Materials HEA

MP-ID: mp-3292783 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

CaYb(Si2Pd7)3

MP-ID

mp-3292783

Elements

Sites

Density

9.6989

g/cm³

Volume

447.96

Å³

Cell a

8.5885

Cell b

8.5885

Cell c

8.5885

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

Crystal System

Cubic

Bravais Lattice

Stability

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
12.62	7.0125	5.8	(1,0,0)
24.30	3.6622	4.5	(2,1,0)
29.42	3.0365	2.1	(2,2,0)
32.12	2.7865	1.7	(3,1,1)
32.98	2.7159	20.1	(3,2,1)
36.23	2.4793	6.0	(1,3,0)
36.23	2.4793	17.9	(2,-1,-1)
38.51	2.3375	100.0	(3,2,0)
42.08	2.1471	4.3	(2,4,2)
42.08	2.1471	21.6	(4,2,2)
44.11	2.0530	30.4	(4,2,1)
44.77	2.0243	12.5	(4,1,1)
47.33	1.9205	1.2	(4,3,1)
49.19	1.8522	2.0	(4,1,0)
49.80	1.8311	10.7	(4,2,0)
54.48	1.6843	1.8	(5,3,2)
61.03	1.5183	4.5	(4,4,0)
63.12	1.4729	6.2	(5,4,1)
65.17	1.4314	16.2	(5,3,0)
65.17	1.4314	8.1	(5,2,5)
66.69	1.4025	10.5	(6,3,2)
66.69	1.4025	3.5	(4,3,6)
69.18	1.3580	4.1	(6,4,2)
70.66	1.3332	4.3	(6,2,1)

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Energy Properties

Formation Energy/atom

-0.69924

eV/atom

Energy/atom

-20.64337

eV/atom

Energy above Hull

0.0069

eV/atom

Uncorrected Energy

-20.6434

eV/atom

Volume/atom

15.45

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0032

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Pd · 0.724

Element Family

4d-TM

Solute Fraction

0.276

Interstitial Fraction

0.207

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7919

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.5841

J/mol·K

Ω Parameter

0.6179

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.746%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3000

smaller = more stable mixing

VEC

8.621

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-18.637

kJ/mol; negative = exothermic mixing

Entropy Norm

0.5713

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfizn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292783

Reference Citation

The crystal structure and related material properties of CaYb(Si2Pd7)3 were obtained from the Materials Project database (MP-ID: mp-3292783, 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_CaYb(Si2Pd7)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.58850262
_cell_length_b   8.58850305
_cell_length_c   8.58850201
_cell_angle_alpha   60.00000026
_cell_angle_beta   59.99999859
_cell_angle_gamma   59.99999640
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CaYb(Si2Pd7)3
_chemical_formula_sum   'Ca1 Yb1 Si6 Pd21'
_cell_volume   447.95803913
_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
  Ca  Ca0  1  0.75000000  0.75000000  0.75000000  1.0
  Yb  Yb1  1  0.25000000  0.25000000  0.25000000  1.0
  Si  Si2  1  0.73333864  0.73333864  0.26666136  1.0
  Si  Si3  1  0.26666136  0.73333864  0.26666136  1.0
  Si  Si4  1  0.73333864  0.26666136  0.26666136  1.0
  Si  Si5  1  0.26666136  0.26666136  0.73333864  1.0
  Si  Si6  1  0.73333864  0.26666136  0.73333864  1.0
  Si  Si7  1  0.26666136  0.73333864  0.73333864  1.0
  Pd  Pd8  1  0.00000000  0.00000000  0.00000000  1.0
  Pd  Pd9  1  0.61503986  0.61503986  0.15488242  1.0
  Pd  Pd10  1  0.61503986  0.15488242  0.61503986  1.0
  Pd  Pd11  1  0.15488242  0.61503986  0.61503986  1.0
  Pd  Pd12  1  0.61503986  0.61503986  0.61503986  1.0
  Pd  Pd13  1  0.38278482  0.38278482  0.85164354  1.0
  Pd  Pd14  1  0.38278482  0.85164354  0.38278482  1.0
  Pd  Pd15  1  0.85164354  0.38278482  0.38278482  1.0
  Pd  Pd16  1  0.38278482  0.38278482  0.38278482  1.0
  Pd  Pd17  1  0.00090260  0.00090260  0.34279405  1.0
  Pd  Pd18  1  0.65540076  0.00090260  0.34279405  1.0
  Pd  Pd19  1  0.00090260  0.65540076  0.34279405  1.0
  Pd  Pd20  1  0.65540076  0.34279405  0.00090260  1.0
  Pd  Pd21  1  0.00090260  0.34279405  0.00090260  1.0
  Pd  Pd22  1  0.00090260  0.34279405  0.65540076  1.0
  Pd  Pd23  1  0.34279405  0.65540076  0.00090260  1.0
  Pd  Pd24  1  0.34279405  0.00090260  0.65540076  1.0
  Pd  Pd25  1  0.34279405  0.00090260  0.00090260  1.0
  Pd  Pd26  1  0.00090260  0.00090260  0.65540076  1.0
  Pd  Pd27  1  0.00090260  0.65540076  0.00090260  1.0
  Pd  Pd28  1  0.65540076  0.00090260  0.00090260  1.0

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