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Yb6Y2SiPd24

High-Entropy Materials HEA

MP-ID: mp-3291485 · Space group: R-3m (#166)

Basic Information

Formula
Yb6Y2SiPd24
MP-ID
mp-3291485
Elements
4
Sites
33
Density
11.4553
g/cm³
Volume
550.58
ų
Cell a
8.1961
Å
Cell b
8.1961
Å
Cell c
8.1961
Å
α Angle
90.07
°
β Angle
89.93
°
γ Angle
89.93
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
Trigonal R
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 18)
2θd (Å)Ihkl
15.28 5.7990 3.3 (1,1,0)
21.69 4.0981 2.3 (2,0,0)
30.84 2.8995 2.1 (2,2,0)
30.88 2.8960 2.0 (2,0,-2)
34.60 2.5928 1.1 (3,1,0)
38.02 2.3670 100.0 (2,2,2)
38.08 2.3632 33.4 (2,-2,-2)
41.19 2.1914 1.0 (3,2,-1)
44.20 2.0490 66.6 (4,0,0)
45.62 1.9884 1.0 (4,1,0)
52.33 1.7483 1.3 (3,3,2)
64.25 1.4497 20.5 (4,4,0)
64.34 1.4480 20.7 (4,0,-4)
77.16 1.2363 11.3 (6,2,2)
77.20 1.2357 22.7 (6,2,-2)
77.28 1.2347 11.5 (6,-2,-2)
81.30 1.1835 10.1 (4,4,4)
81.45 1.1816 3.4 (4,-4,-4)
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Energy Properties

Formation Energy/atom
-0.98230
eV/atom
Energy/atom
-25.81952
eV/atom
Energy above Hull
0.0001
eV/atom
Uncorrected Energy
-25.8195
eV/atom
Volume/atom
16.68
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0006
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pd · 0.727
Element Family
4d-TM
Solute Fraction
0.273
Interstitial Fraction
0.030

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8174
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.7960
J/mol·K
Ω Parameter
0.7772
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.015%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4570
smaller = more stable mixing
VEC
10.121
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-14.770
kJ/mol; negative = exothermic mixing
Entropy Norm
0.5896
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3291485
Reference Citation

The crystal structure and related material properties of Yb6Y2SiPd24 were obtained from the Materials Project database (MP-ID: mp-3291485, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Yb6Y2SiPd24
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.19610529
_cell_length_b   8.19610529
_cell_length_c   8.19610529
_cell_angle_alpha   90.06837497
_cell_angle_beta   89.93162503
_cell_angle_gamma   89.93162503
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb6Y2SiPd24
_chemical_formula_sum   'Yb6 Y2 Si1 Pd24'
_cell_volume   550.58155577
_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  0.25273647  0.25231416  0.25231416  1.0
  Yb  Yb1  1  0.74726353  0.74768584  0.74768584  1.0
  Yb  Yb2  1  0.74768584  0.74726353  0.25231416  1.0
  Yb  Yb3  1  0.74768584  0.25231416  0.74726353  1.0
  Yb  Yb4  1  0.25231416  0.25273647  0.74768584  1.0
  Yb  Yb5  1  0.25231416  0.74768584  0.25273647  1.0
  Y  Y6  1  0.25357202  0.74642798  0.74642798  1.0
  Y  Y7  1  0.74642798  0.25357202  0.25357202  1.0
  Si  Si8  1  0.00000000  0.00000000  0.00000000  1.0
  Pd  Pd9  1  0.25753321  0.49920188  0.00159052  1.0
  Pd  Pd10  1  0.74246679  0.50079812  0.99840948  1.0
  Pd  Pd11  1  0.00159052  0.25753321  0.50079812  1.0
  Pd  Pd12  1  0.49920188  0.25753321  0.99840948  1.0
  Pd  Pd13  1  0.99840948  0.74246679  0.49920188  1.0
  Pd  Pd14  1  0.50079812  0.74246679  0.00159052  1.0
  Pd  Pd15  1  0.49920188  0.99840948  0.25753321  1.0
  Pd  Pd16  1  0.25753321  0.00159052  0.49920188  1.0
  Pd  Pd17  1  0.50079812  0.00159052  0.74246679  1.0
  Pd  Pd18  1  0.74246679  0.99840948  0.50079812  1.0
  Pd  Pd19  1  0.00159052  0.50079812  0.25753321  1.0
  Pd  Pd20  1  0.99840948  0.49920188  0.74246679  1.0
  Pd  Pd21  1  0.25209966  0.49826705  0.49826705  1.0
  Pd  Pd22  1  0.74790034  0.50173295  0.50173295  1.0
  Pd  Pd23  1  0.49826705  0.25209966  0.50173295  1.0
  Pd  Pd24  1  0.50173295  0.74790034  0.49826705  1.0
  Pd  Pd25  1  0.49826705  0.50173295  0.25209966  1.0
  Pd  Pd26  1  0.50173295  0.49826705  0.74790034  1.0
  Pd  Pd27  1  0.28161568  0.00169105  0.00169105  1.0
  Pd  Pd28  1  0.71838432  0.99830895  0.99830895  1.0
  Pd  Pd29  1  0.00169105  0.28161568  0.99830895  1.0
  Pd  Pd30  1  0.99830895  0.71838432  0.00169105  1.0
  Pd  Pd31  1  0.00169105  0.99830895  0.28161568  1.0
  Pd  Pd32  1  0.99830895  0.00169105  0.71838432  1.0
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