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Sr2Yb(YSi2)2

High-Entropy Materials HEA

MP-ID: mp-3297538 · Space group: Pnma (#62)

Basic Information

Formula
Sr2Yb(YSi2)2
MP-ID
mp-3297538
Elements
4
Sites
36
Density
4.5442
g/cm³
Volume
933.18
ų
Cell a
7.5729
Å
Cell b
7.9764
Å
Cell c
15.4487
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic P
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
11.46 7.7244 40.4 (0,0,2)
12.49 7.0875 1.4 (0,1,1)
16.14 5.4920 19.2 (1,1,0)
17.14 5.1747 28.7 (1,1,1)
19.84 4.4760 19.4 (1,1,2)
23.03 3.8622 2.2 (0,0,4)
23.69 3.7565 38.2 (1,1,3)
24.20 3.6776 4.4 (2,0,1)
25.13 3.5437 34.1 (0,2,2)
25.24 3.5288 19.8 (1,2,0)
25.90 3.4402 11.8 (1,2,1)
26.05 3.4206 5.1 (2,1,0)
26.21 3.3999 8.9 (2,0,2)
26.69 3.3397 30.0 (2,1,1)
28.25 3.1592 28.1 (1,1,4)
28.54 3.1277 1.4 (2,1,2)
29.28 3.0506 63.1 (2,0,3)
30.71 2.9109 74.3 (1,2,3)
31.04 2.8811 8.7 (0,1,5)
31.40 2.8493 92.8 (2,1,3)
32.27 2.7745 100.0 (0,2,4)
32.61 2.7460 5.4 (2,2,0)
33.13 2.7038 2.5 (2,0,4)
33.14 2.7036 69.7 (2,2,1)
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Energy Properties

Formation Energy/atom
-0.69813
eV/atom
Energy/atom
-16.53623
eV/atom
Energy above Hull
0.0420
eV/atom
Uncorrected Energy
-16.5362
eV/atom
Volume/atom
25.92
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
3.8380
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.004110
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Si · 0.444
Element Family
Metalloid-Nonmetal
Solute Fraction
0.556
Interstitial Fraction
0.444

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2730
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.5840
J/mol·K
Ω Parameter
0.9695
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
22.899%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4134
smaller = more stable mixing
VEC
4.444
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-16.428
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9183
SS Former
0
Phase Tendency
AM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3297538
Reference Citation

The crystal structure and related material properties of Sr2Yb(YSi2)2 were obtained from the Materials Project database (MP-ID: mp-3297538, 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_Sr2Yb(YSi2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.57293602
_cell_length_b   7.97642633
_cell_length_c   15.44870727
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2Yb(YSi2)2
_chemical_formula_sum   'Sr8 Yb4 Y8 Si16'
_cell_volume   933.17864081
_cell_formula_units_Z   4
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
  Sr  Sr0  1  0.97628171  0.82071145  0.40221865  1.0
  Sr  Sr1  1  0.47628171  0.67928855  0.09778135  1.0
  Sr  Sr2  1  0.52371829  0.32071145  0.59778135  1.0
  Sr  Sr3  1  0.02371829  0.17928855  0.90221865  1.0
  Sr  Sr4  1  0.02371829  0.17928855  0.59778135  1.0
  Sr  Sr5  1  0.52371829  0.32071145  0.90221865  1.0
  Sr  Sr6  1  0.47628171  0.67928855  0.40221865  1.0
  Sr  Sr7  1  0.97628171  0.82071145  0.09778135  1.0
  Yb  Yb8  1  0.35236377  0.01436142  0.75000000  1.0
  Yb  Yb9  1  0.85236377  0.48563858  0.75000000  1.0
  Yb  Yb10  1  0.14763623  0.51436142  0.25000000  1.0
  Yb  Yb11  1  0.64763623  0.98563858  0.25000000  1.0
  Y  Y12  1  0.31769986  0.17859771  0.12195373  1.0
  Y  Y13  1  0.81769986  0.32140229  0.37804627  1.0
  Y  Y14  1  0.18230014  0.67859771  0.87804627  1.0
  Y  Y15  1  0.68230014  0.82140229  0.62195373  1.0
  Y  Y16  1  0.31769986  0.17859771  0.37804627  1.0
  Y  Y17  1  0.81769986  0.32140229  0.12195373  1.0
  Y  Y18  1  0.18230014  0.67859771  0.62195373  1.0
  Y  Y19  1  0.68230014  0.82140229  0.87804627  1.0
  Si  Si20  1  0.86249915  0.53663547  0.53763315  1.0
  Si  Si21  1  0.36249915  0.96336453  0.96236685  1.0
  Si  Si22  1  0.63750085  0.03663547  0.46236685  1.0
  Si  Si23  1  0.13750085  0.46336453  0.03763315  1.0
  Si  Si24  1  0.13750085  0.46336453  0.46236685  1.0
  Si  Si25  1  0.63750085  0.03663547  0.03763315  1.0
  Si  Si26  1  0.36249915  0.96336453  0.53763315  1.0
  Si  Si27  1  0.86249915  0.53663547  0.96236685  1.0
  Si  Si28  1  0.97141577  0.87810118  0.75000000  1.0
  Si  Si29  1  0.47141577  0.62189882  0.75000000  1.0
  Si  Si30  1  0.52858423  0.37810118  0.25000000  1.0
  Si  Si31  1  0.02858423  0.12189882  0.25000000  1.0
  Si  Si32  1  0.24418316  0.40501667  0.75000000  1.0
  Si  Si33  1  0.74418316  0.09498333  0.75000000  1.0
  Si  Si34  1  0.25581684  0.90501667  0.25000000  1.0
  Si  Si35  1  0.75581684  0.59498333  0.25000000  1.0
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