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Yb10Zn3Hg2Ir

High-Entropy Materials HEA

MP-ID: mp-3254858 · Space group: Fmm2 (#42)

Basic Information

Formula
Yb10Zn3Hg2Ir
MP-ID
mp-3254858
Elements
4
Sites
16
Density
9.9182
g/cm³
Volume
421.91
ų
Cell a
8.9193
Å
Cell b
8.9193
Å
Cell c
8.8938
Å
α Angle
128.40
°
β Angle
128.40
°
γ Angle
76.19
°
Space Group
Fmm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic F
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 24)
2θd (Å)Ihkl
13.05 6.7866 12.7 (1,0,0)
16.23 5.4614 9.0 (0,0,1)
20.51 4.3307 5.8 (2,0,-1)
20.61 4.3104 3.6 (1,1,0)
22.19 4.0064 1.2 (2,1,-1)
26.26 3.3933 1.8 (2,0,0)
26.40 3.3756 5.5 (1,-2,0)
26.40 3.3756 5.5 (1,-2,1)
26.56 3.3564 3.5 (0,1,1)
26.56 3.3564 10.5 (1,0,-2)
30.20 2.9591 21.3 (3,1,-2)
30.27 2.9526 22.2 (2,2,-1)
32.07 2.7913 76.5 (3,0,-1)
32.19 2.7804 18.8 (1,2,0)
32.19 2.7804 56.4 (2,1,0)
32.54 2.7514 18.6 (2,-2,0)
32.80 2.7307 16.9 (0,0,2)
34.47 2.6017 100.0 (3,1,-1)
35.27 2.5449 1.5 (1,1,1)
36.57 2.4572 53.1 (2,-2,1)
36.74 2.4461 22.2 (1,-1,-2)
36.74 2.4461 22.2 (1,-1,2)
38.47 2.3398 10.7 (3,3,-3)
39.85 2.2622 2.4 (3,0,-3)
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Energy Properties

Formation Energy/atom
-0.41627
eV/atom
Energy/atom
-34.36130
eV/atom
Energy above Hull
0.0331
eV/atom
Uncorrected Energy
-34.3613
eV/atom
Volume/atom
26.37
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
0.7141
μB
Mag. Ordering
FM
Mag. Sites
6
Magnetization/Volume
0.001690
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Yb · 0.625
Element Family
Lanthanide
Solute Fraction
0.375
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0408
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6535
J/mol·K
Ω Parameter
4.6829
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
10.877%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3908
smaller = more stable mixing
VEC
13.063
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.877
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7508
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3254858
Reference Citation

The crystal structure and related material properties of Yb10Zn3Hg2Ir were obtained from the Materials Project database (MP-ID: mp-3254858, 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_Yb10Zn3Hg2Ir
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.91927024
_cell_length_b   8.91927125
_cell_length_c   8.89382699
_cell_angle_alpha   128.39972824
_cell_angle_beta   128.39973522
_cell_angle_gamma   76.18754922
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb10Zn3Hg2Ir
_chemical_formula_sum   'Yb10 Zn3 Hg2 Ir1'
_cell_volume   421.90979729
_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  0.49072287  0.50403724  0.99476111  1.0
  Yb  Yb1  1  0.00403724  0.99072287  0.99476111  1.0
  Yb  Yb2  1  0.52531678  0.02531678  0.83651077  1.0
  Yb  Yb3  1  0.17881425  0.67881425  0.13437623  1.0
  Yb  Yb4  1  0.03153498  0.20261260  0.51596517  1.0
  Yb  Yb5  1  0.70261260  0.53153498  0.51596517  1.0
  Yb  Yb6  1  0.45556298  0.95556298  0.13437623  1.0
  Yb  Yb7  1  0.81119398  0.31119398  0.83651077  1.0
  Yb  Yb8  1  0.98443019  0.81335257  0.51596517  1.0
  Yb  Yb9  1  0.31335257  0.48443019  0.51596517  1.0
  Zn  Zn10  1  0.88087715  0.38087715  0.26175131  1.0
  Zn  Zn11  1  0.61797014  0.87965949  0.49762963  1.0
  Zn  Zn12  1  0.37965949  0.11797014  0.49762963  1.0
  Hg  Hg13  1  0.25467862  0.25467862  0.00935725  1.0
  Hg  Hg14  1  0.75467862  0.75467862  0.00935725  1.0
  Ir  Ir15  1  0.11455552  0.61455552  0.72911104  1.0
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