YbMg(ZnNi)2
High-Entropy Materials HEAMP-ID: mp-3247156 · Space group: Imm2 (#44)
Basic Information
Formula
YbMg(ZnNi)2
MP-ID
mp-3247156
Elements
4
Sites
6
Density
8.2452
g/cm³
Volume
89.73
ų
Cell a
4.9866
Å
Cell b
4.9866
Å
Cell c
4.9866
Å
α Angle
118.69
°
β Angle
118.03
°
γ Angle
92.87
°
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 |
|---|---|---|---|
| 21.60 | 4.1136 | 25.7 | (0,1,-1) |
| 21.74 | 4.0880 | 16.6 | (1,0,-1) |
| 21.74 | 4.0880 | 16.6 | (0,1,0) |
| 24.64 | 3.6131 | 44.8 | (0,0,1) |
| 25.93 | 3.4366 | 21.7 | (1,1,-1) |
| 34.95 | 2.5673 | 19.1 | (1,-1,1) |
| 35.30 | 2.5426 | 14.4 | (1,-1,-1) |
| 36.07 | 2.4901 | 61.7 | (1,1,-2) |
| 41.54 | 2.1741 | 21.6 | (0,1,-2) |
| 41.54 | 2.1741 | 64.7 | (1,-2,1) |
| 41.76 | 2.1628 | 100.0 | (1,0,-2) |
| 43.24 | 2.0923 | 18.8 | (1,2,-2) |
| 43.24 | 2.0923 | 18.8 | (2,1,-1) |
| 43.32 | 2.0889 | 21.9 | (2,1,-2) |
| 43.32 | 2.0889 | 21.9 | (1,2,-1) |
| 44.03 | 2.0568 | 50.0 | (0,2,-2) |
| 44.32 | 2.0440 | 36.7 | (2,0,-2) |
| 50.52 | 1.8066 | 1.6 | (0,0,2) |
| 53.31 | 1.7183 | 1.0 | (2,2,-2) |
| 55.31 | 1.6608 | 2.1 | (1,-2,2) |
| 55.87 | 1.6457 | 1.4 | (2,-1,-2) |
| 55.87 | 1.6457 | 1.4 | (1,-2,-1) |
| 56.75 | 1.6221 | 4.8 | (1,-1,2) |
| 56.82 | 1.6203 | 1.8 | (1,2,-3) |
Energy Properties
Formation Energy/atom
-0.39101
eV/atom
Energy/atom
-14.13823
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-14.1382
eV/atom
Volume/atom
14.96
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
1.2929
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.466%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2973
smaller = more stable mixing
VEC
10.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-9.778
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-3247156
Reference Citation
The crystal structure and related material properties of YbMg(ZnNi)2 were obtained from the Materials Project database (MP-ID: mp-3247156, 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_YbMg(ZnNi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.98660622
_cell_length_b 4.98660625
_cell_length_c 4.98660671
_cell_angle_alpha 118.68845028
_cell_angle_beta 118.02585779
_cell_angle_gamma 92.87076760
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbMg(ZnNi)2
_chemical_formula_sum 'Yb1 Mg1 Zn2 Ni2'
_cell_volume 89.73180073
_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 0.00996713 0.00996713 0.00000000 1.0
Mg Mg1 1 0.24320715 0.74320715 0.50000000 1.0
Zn Zn2 1 0.62293744 0.87192848 0.24899205 1.0
Zn Zn3 1 0.62293744 0.37394639 0.75100795 1.0
Ni Ni4 1 0.12493804 0.37547642 0.74946262 1.0
Ni Ni5 1 0.62601280 0.37547642 0.25053738 1.0
