YbZn2CdCu2
High-Entropy Materials HEAMP-ID: mp-3247790 · Space group: Imm2 (#44)
Basic Information
Formula
YbZn2CdCu2
MP-ID
mp-3247790
Elements
4
Sites
6
Density
9.6490
g/cm³
Volume
93.51
ų
Cell a
5.0849
Å
Cell b
5.1157
Å
Cell c
5.0849
Å
α Angle
59.80
°
β Angle
60.38
°
γ Angle
59.80
°
Space Group
Imm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oI
Stability
No
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 |
|---|---|---|---|
| 21.36 | 4.1602 | 8.1 | (0,1,0) |
| 21.36 | 4.1602 | 8.1 | (1,1,1) |
| 21.36 | 4.1593 | 15.7 | (1,0,0) |
| 24.61 | 3.6168 | 7.3 | (1,1,0) |
| 24.91 | 3.5743 | 3.8 | (1,0,1) |
| 35.08 | 2.5579 | 36.4 | (1,2,1) |
| 35.09 | 2.5570 | 38.7 | (1,0,-1) |
| 35.30 | 2.5423 | 73.8 | (0,1,-1) |
| 35.30 | 2.5423 | 73.8 | (1,-1,0) |
| 41.44 | 2.1788 | 71.0 | (1,2,0) |
| 41.44 | 2.1788 | 71.0 | (0,2,1) |
| 41.45 | 2.1784 | 100.0 | (1,1,-1) |
| 41.45 | 2.1784 | 33.3 | (1,-1,-1) |
| 41.82 | 2.1600 | 69.4 | (1,-1,1) |
| 41.82 | 2.1599 | 32.2 | (1,0,2) |
| 41.82 | 2.1599 | 32.2 | (2,0,1) |
| 43.51 | 2.0801 | 19.3 | (0,2,0) |
| 43.51 | 2.0801 | 19.3 | (2,2,2) |
| 43.52 | 2.0796 | 22.0 | (0,0,2) |
| 43.52 | 2.0796 | 22.0 | (2,0,0) |
| 55.39 | 1.6587 | 1.6 | (1,3,1) |
| 55.70 | 1.6503 | 2.0 | (3,2,2) |
| 55.71 | 1.6501 | 1.7 | (2,-1,0) |
| 63.08 | 1.4738 | 6.7 | (1,3,0) |
Energy Properties
Formation Energy/atom
-0.25361
eV/atom
Energy/atom
-16.27847
eV/atom
Energy above Hull
0.0489
eV/atom
Uncorrected Energy
-16.2785
eV/atom
Volume/atom
15.58
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
3.4305
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.844%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2674
smaller = more stable mixing
VEC
12.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.111
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-3247790
Reference Citation
The crystal structure and related material properties of YbZn2CdCu2 were obtained from the Materials Project database (MP-ID: mp-3247790, 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_YbZn2CdCu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.08491871
_cell_length_b 5.11570879
_cell_length_c 5.08491948
_cell_angle_alpha 59.79950220
_cell_angle_beta 60.37919833
_cell_angle_gamma 59.79949508
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbZn2CdCu2
_chemical_formula_sum 'Yb1 Zn2 Cd1 Cu2'
_cell_volume 93.50989615
_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 0.75378399 0.74621601 0.75378399 1.0
Zn Zn1 1 0.37338041 0.87861478 0.37338041 1.0
Zn Zn2 1 0.37338041 0.37462439 0.37338041 1.0
Cd Cd3 1 0.99947959 0.00052041 0.99947959 1.0
Cu Cu4 1 0.87538134 0.37501170 0.37459425 1.0
Cu Cu5 1 0.37459425 0.37501170 0.87538134 1.0
