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Yb2(ZnAu3)3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3245301 · Space group: C222 (#21)

Basic Information

Formula
Yb2(ZnAu3)3
MP-ID
mp-3245301
Elements
3
Sites
14
Density
15.0125
g/cm³
Volume
256.06
ų
Cell a
5.6064
Å
Cell b
5.6064
Å
Cell c
9.7540
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
123.36
°
Space Group
C222
Point Group
222
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic C
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
9.07 9.7540 2.7 (0,0,0,1)
18.95 4.6826 1.8 (1,0,-1,0)
21.05 4.2213 7.8 (1,0,-1,1)
25.68 3.4690 21.6 (1,-1,0,2)
26.39 3.3777 2.8 (1,0,-1,2)
32.99 2.7151 5.7 (1,-1,0,3)
33.31 2.6897 40.8 (2,-1,-1,1)
33.56 2.6707 43.1 (1,0,-1,3)
33.70 2.6596 43.3 (1,1,-2,0)
36.41 2.4677 52.5 (2,-2,0,0)
36.86 2.4385 46.7 (0,0,0,4)
37.04 2.4271 1.7 (2,-1,-1,2)
38.45 2.3413 10.5 (2,0,-2,0)
38.45 2.3413 10.5 (0,2,-2,0)
38.56 2.3350 21.3 (1,1,-2,2)
40.99 2.2019 3.9 (2,-2,0,2)
41.30 2.1862 4.9 (1,-1,0,4)
41.76 2.1628 1.7 (1,0,-1,4)
42.63 2.1209 100.0 (2,-1,-1,3)
42.85 2.1107 73.8 (2,0,-2,2)
50.17 1.8183 12.5 (3,-2,-1,1)
50.45 1.8090 6.5 (3,-1,-2,0)
50.45 1.8090 6.5 (1,-3,2,0)
50.69 1.8008 11.0 (1,0,-1,5)
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Energy Properties

Formation Energy/atom
-0.51029
eV/atom
Energy/atom
-40.15709
eV/atom
Energy above Hull
0.0401
eV/atom
Uncorrected Energy
-40.1571
eV/atom
Volume/atom
18.29
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0000
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
Au · 0.643
Element Family
5d-TM
Solute Fraction
0.357
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8921
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.4171
J/mol·K
Ω Parameter
0.6979
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
8.469%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5557
smaller = more stable mixing
VEC
11.643
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-12.378
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8120
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.715
Family
Au-rich Multi-Component
Matrix Element
Au · 0.643

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3245301
Reference Citation

The crystal structure and related material properties of Yb2(ZnAu3)3 were obtained from the Materials Project database (MP-ID: mp-3245301, 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_Yb2(ZnAu3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.60635705
_cell_length_b   5.60635616
_cell_length_c   9.75398658
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   123.36054001
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb2(ZnAu3)3
_chemical_formula_sum   'Yb2 Zn3 Au9'
_cell_volume   256.06369290
_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  0.00000000  0.50000000  0.75749480  1.0
  Yb  Yb1  1  0.50000000  0.00000000  0.24250520  1.0
  Zn  Zn2  1  0.00000000  0.00000000  0.50000000  1.0
  Zn  Zn3  1  0.00000000  0.00000000  0.00000000  1.0
  Zn  Zn4  1  0.50000000  0.50000000  0.50000000  1.0
  Au  Au5  1  0.00000000  0.50000000  0.05781339  1.0
  Au  Au6  1  0.50000000  0.00000000  0.54142926  1.0
  Au  Au7  1  0.50000000  0.00000000  0.94218661  1.0
  Au  Au8  1  0.00000000  0.50000000  0.45857074  1.0
  Au  Au9  1  0.70591694  0.80019959  0.74151691  1.0
  Au  Au10  1  0.19980041  0.29408306  0.25848309  1.0
  Au  Au11  1  0.80019959  0.70591694  0.25848309  1.0
  Au  Au12  1  0.29408306  0.19980041  0.74151691  1.0
  Au  Au13  1  0.50000000  0.50000000  0.00000000  1.0
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