YbEr3(Zn14Cu3)2
High-Entropy Materials HEAMP-ID: mp-3292132 · Space group: P-6m2 (#187)
Basic Information
Formula
YbEr3(Zn14Cu3)2
MP-ID
mp-3292132
Elements
4
Sites
38
Density
8.4476
g/cm³
Volume
567.60
ų
Cell a
8.7138
Å
Cell b
8.7138
Å
Cell c
8.6317
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-6m2
Point Group
-6m2
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
Yes
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 15.60 | 5.6813 | 1.8 | (1,0,-1,1) |
| 20.58 | 4.3159 | 1.1 | (0,0,0,2) |
| 23.75 | 3.7464 | 3.6 | (1,0,-1,2) |
| 25.77 | 3.4573 | 1.8 | (2,-2,0,1) |
| 25.77 | 3.4573 | 3.6 | (2,0,-2,1) |
| 29.12 | 3.0662 | 30.2 | (2,-1,-1,2) |
| 31.49 | 2.8407 | 6.9 | (2,0,-2,2) |
| 33.08 | 2.7082 | 8.6 | (3,-1,-2,1) |
| 33.33 | 2.6885 | 6.7 | (1,0,-1,3) |
| 35.69 | 2.5155 | 41.0 | (3,0,-3,0) |
| 37.81 | 2.3796 | 6.4 | (3,-1,-2,2) |
| 39.38 | 2.2879 | 36.9 | (2,0,-2,3) |
| 41.45 | 2.1785 | 39.4 | (4,-2,-2,0) |
| 41.45 | 2.1785 | 19.7 | (2,2,-4,0) |
| 41.55 | 2.1733 | 100.0 | (3,0,-3,2) |
| 41.86 | 2.1579 | 33.5 | (0,0,0,4) |
| 44.74 | 2.0256 | 9.8 | (3,-1,-2,3) |
| 44.74 | 2.0256 | 4.9 | (2,1,-3,3) |
| 46.71 | 1.9448 | 16.8 | (4,-2,-2,2) |
| 46.71 | 1.9448 | 8.4 | (2,2,-4,2) |
| 46.99 | 1.9337 | 2.7 | (2,-1,-1,4) |
| 48.60 | 1.8732 | 1.2 | (2,-2,0,4) |
| 48.60 | 1.8732 | 2.4 | (2,0,-2,4) |
| 49.45 | 1.8431 | 3.0 | (4,0,-4,1) |
Energy Properties
Formation Energy/atom
-0.27569
eV/atom
Energy/atom
-12.19367
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-12.1937
eV/atom
Volume/atom
14.94
ų
c/a Ratio
0.9906
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0013
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 · 0.737
Element Family
3d-TM
Solute Fraction
0.263
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8126
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.7563
J/mol·K
Ω Parameter
2.1679
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
9.527%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1762
smaller = more stable mixing
VEC
11.895
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.792
kJ/mol; negative = exothermic mixing
Entropy Norm
0.5862
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3292132
Reference Citation
The crystal structure and related material properties of YbEr3(Zn14Cu3)2 were obtained from the Materials Project database (MP-ID: mp-3292132, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_YbEr3(Zn14Cu3)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.71378452
_cell_length_b 8.71378459
_cell_length_c 8.63174474
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000697
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbEr3(Zn14Cu3)2
_chemical_formula_sum 'Yb1 Er3 Zn28 Cu6'
_cell_volume 567.60057428
_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 0.00000000 0.25000000 1.0
Er Er1 1 0.00000000 0.00000000 0.75000000 1.0
Er Er2 1 0.33333300 0.66666700 0.75000000 1.0
Er Er3 1 0.66666700 0.33333300 0.25000000 1.0
Zn Zn4 1 0.33333300 0.66666700 0.40151024 1.0
Zn Zn5 1 0.66666700 0.33333300 0.59877845 1.0
Zn Zn6 1 0.66666700 0.33333300 0.90122155 1.0
Zn Zn7 1 0.33333300 0.66666700 0.09848976 1.0
Zn Zn8 1 0.33257919 0.36938835 0.25000000 1.0
Zn Zn9 1 0.63061165 0.96319184 0.25000000 1.0
Zn Zn10 1 0.03680816 0.66742081 0.25000000 1.0
Zn Zn11 1 0.63061165 0.66742081 0.25000000 1.0
Zn Zn12 1 0.03680816 0.36938835 0.25000000 1.0
Zn Zn13 1 0.33257919 0.96319184 0.25000000 1.0
Zn Zn14 1 0.66659743 0.63019514 0.75000000 1.0
Zn Zn15 1 0.36980486 0.03640129 0.75000000 1.0
Zn Zn16 1 0.96359871 0.33340257 0.75000000 1.0
Zn Zn17 1 0.36980486 0.33340257 0.75000000 1.0
Zn Zn18 1 0.96359871 0.63019514 0.75000000 1.0
Zn Zn19 1 0.66659743 0.03640129 0.75000000 1.0
Zn Zn20 1 0.16637792 0.83362208 0.52053886 1.0
Zn Zn21 1 0.16637792 0.33275683 0.52053886 1.0
Zn Zn22 1 0.66724317 0.83362208 0.52053886 1.0
Zn Zn23 1 0.83339562 0.16660438 0.47995491 1.0
Zn Zn24 1 0.83339562 0.66679123 0.47995491 1.0
Zn Zn25 1 0.33320877 0.16660438 0.47995491 1.0
Zn Zn26 1 0.83339562 0.16660438 0.02004509 1.0
Zn Zn27 1 0.83339562 0.66679123 0.02004509 1.0
Zn Zn28 1 0.33320877 0.16660438 0.02004509 1.0
Zn Zn29 1 0.16637792 0.83362208 0.97946114 1.0
Zn Zn30 1 0.16637792 0.33275683 0.97946114 1.0
Zn Zn31 1 0.66724317 0.83362208 0.97946114 1.0
Cu Cu32 1 0.49953853 0.50046147 0.49976882 1.0
Cu Cu33 1 0.49953853 0.99907606 0.49976882 1.0
Cu Cu34 1 0.00092394 0.50046147 0.49976882 1.0
Cu Cu35 1 0.49953853 0.50046147 0.00023118 1.0
Cu Cu36 1 0.49953853 0.99907606 0.00023118 1.0
Cu Cu37 1 0.00092394 0.50046147 0.00023118 1.0
