ErMg(ZnNi)2
High-Entropy Materials HEAMP-ID: mp-3247150 · Space group: Imm2 (#44)
Basic Information
Formula
ErMg(ZnNi)2
MP-ID
mp-3247150
Elements
4
Sites
6
Density
8.0097
g/cm³
Volume
91.17
ų
Cell a
5.0285
Å
Cell b
5.0285
Å
Cell c
5.0285
Å
α Angle
119.56
°
β Angle
118.50
°
γ Angle
91.69
°
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 |
|---|---|---|---|
| 21.44 | 4.1452 | 24.7 | (0,1,-1) |
| 21.66 | 4.1030 | 16.1 | (1,0,-1) |
| 21.66 | 4.1030 | 16.1 | (0,1,0) |
| 24.68 | 3.6072 | 44.9 | (0,0,1) |
| 25.43 | 3.5029 | 22.2 | (1,1,-1) |
| 34.90 | 2.5709 | 19.1 | (1,-1,1) |
| 35.47 | 2.5309 | 14.1 | (1,-1,-1) |
| 35.73 | 2.5130 | 31.6 | (1,1,-2) |
| 35.73 | 2.5130 | 31.6 | (2,0,-1) |
| 41.45 | 2.1786 | 22.3 | (0,1,-2) |
| 41.45 | 2.1786 | 66.8 | (1,-2,1) |
| 41.82 | 2.1601 | 100.0 | (1,0,-2) |
| 42.52 | 2.1263 | 20.9 | (1,2,-2) |
| 42.52 | 2.1263 | 20.9 | (2,1,-1) |
| 42.64 | 2.1205 | 45.5 | (2,1,-2) |
| 43.67 | 2.0726 | 25.7 | (0,2,-2) |
| 43.67 | 2.0726 | 25.7 | (2,0,0) |
| 44.15 | 2.0515 | 39.7 | (2,0,-2) |
| 52.23 | 1.7515 | 1.1 | (2,2,-2) |
| 55.17 | 1.6649 | 1.1 | (1,-2,2) |
| 55.17 | 1.6649 | 1.1 | (2,-1,1) |
| 56.06 | 1.6404 | 2.8 | (2,-1,-2) |
| 56.23 | 1.6359 | 1.8 | (3,0,-1) |
| 56.53 | 1.6280 | 1.8 | (2,1,-3) |
Energy Properties
Formation Energy/atom
-0.38000
eV/atom
Energy/atom
-13.69323
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-13.6932
eV/atom
Volume/atom
15.20
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
1.4258
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.466%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2614
smaller = more stable mixing
VEC
9.667
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-3247150
Reference Citation
The crystal structure and related material properties of ErMg(ZnNi)2 were obtained from the Materials Project database (MP-ID: mp-3247150, 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_ErMg(ZnNi)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.02848449
_cell_length_b 5.02848499
_cell_length_c 5.02848579
_cell_angle_alpha 119.56045189
_cell_angle_beta 118.50262354
_cell_angle_gamma 91.68815095
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErMg(ZnNi)2
_chemical_formula_sum 'Er1 Mg1 Zn2 Ni2'
_cell_volume 91.17151216
_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
Er Er0 1 0.00782805 0.00782805 0.00000000 1.0
Mg Mg1 1 0.24743669 0.74743669 0.50000000 1.0
Zn Zn2 1 0.62233168 0.87125704 0.24892636 1.0
Zn Zn3 1 0.62233168 0.37340532 0.75107364 1.0
Ni Ni4 1 0.12691497 0.37503695 0.75187902 1.0
Ni Ni5 1 0.62315693 0.37503695 0.24812098 1.0
