YbZn2Cu2Ag
High-Entropy Materials HEAMP-ID: mp-3249599 · Space group: Imm2 (#44)
Basic Information
Formula
YbZn2Cu2Ag
MP-ID
mp-3249599
Elements
4
Sites
6
Density
9.8625
g/cm³
Volume
90.72
ų
Cell a
5.0326
Å
Cell b
5.0598
Å
Cell c
5.0326
Å
α Angle
59.82
°
β Angle
60.52
°
γ Angle
59.82
°
Space Group
Imm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oI
Stability
Yes
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 21.56 | 4.1213 | 10.6 | (1,0,0) |
| 21.60 | 4.1145 | 10.8 | (0,1,0) |
| 24.86 | 3.5823 | 5.6 | (1,1,0) |
| 25.19 | 3.5348 | 3.0 | (1,0,1) |
| 35.39 | 2.5362 | 26.3 | (1,0,-1) |
| 35.48 | 2.5299 | 24.6 | (1,2,1) |
| 35.68 | 2.5161 | 100.0 | (1,-1,0) |
| 41.84 | 2.1590 | 45.3 | (1,1,-1) |
| 41.84 | 2.1590 | 45.3 | (1,-1,-1) |
| 41.90 | 2.1561 | 48.4 | (1,2,0) |
| 41.90 | 2.1561 | 48.4 | (0,2,1) |
| 42.29 | 2.1371 | 21.6 | (2,0,1) |
| 42.29 | 2.1371 | 21.6 | (1,0,2) |
| 42.31 | 2.1362 | 47.5 | (1,-1,1) |
| 43.94 | 2.0606 | 30.8 | (2,0,0) |
| 44.02 | 2.0573 | 13.0 | (0,2,0) |
| 44.02 | 2.0573 | 13.0 | (2,2,2) |
| 56.06 | 1.6406 | 1.2 | (1,3,1) |
| 56.31 | 1.6339 | 1.7 | (2,-1,0) |
| 56.36 | 1.6326 | 1.5 | (1,-2,0) |
| 58.21 | 1.5850 | 1.2 | (2,-1,1) |
| 63.73 | 1.4604 | 9.0 | (1,1,-2) |
| 63.73 | 1.4604 | 9.0 | (2,-1,-1) |
| 63.84 | 1.4580 | 4.5 | (1,3,0) |
Energy Properties
Formation Energy/atom
-0.33234
eV/atom
Energy/atom
-16.56568
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-16.5657
eV/atom
Volume/atom
15.12
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
0.0000
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
Zn · 0.333
Element Family
3d-TM
Solute Fraction
0.667
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3297
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.0548
J/mol·K
Ω Parameter
3.3337
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.621%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2878
smaller = more stable mixing
VEC
11.833
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.556
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9591
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3249599
Reference Citation
The crystal structure and related material properties of YbZn2Cu2Ag were obtained from the Materials Project database (MP-ID: mp-3249599, 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_YbZn2Cu2Ag
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.03260651
_cell_length_b 5.05979477
_cell_length_c 5.03260577
_cell_angle_alpha 59.82113556
_cell_angle_beta 60.52317079
_cell_angle_gamma 59.82112366
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbZn2Cu2Ag
_chemical_formula_sum 'Yb1 Zn2 Cu2 Ag1'
_cell_volume 90.71991372
_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 0.75529554 0.74470446 0.75529554 1.0
Zn Zn1 1 0.37236647 0.88152484 0.37236647 1.0
Zn Zn2 1 0.37236647 0.37374123 0.37236647 1.0
Cu Cu3 1 0.87420093 0.37518814 0.37542179 1.0
Cu Cu4 1 0.37542179 0.37518814 0.87420093 1.0
Ag Ag5 1 0.00034881 0.99965119 0.00034881 1.0
