ErZn2InNi2
High-Entropy Materials HEAMP-ID: mp-3249477 · Space group: Imm2 (#44)
Basic Information
Formula
ErZn2InNi2
MP-ID
mp-3249477
Elements
4
Sites
6
Density
9.5476
g/cm³
Volume
92.23
ų
Cell a
5.0469
Å
Cell b
5.0469
Å
Cell c
5.0590
Å
α Angle
59.92
°
β Angle
59.92
°
γ Angle
61.89
°
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 |
|---|---|---|---|
| 21.28 | 4.1744 | 13.8 | (1,0,0) |
| 21.65 | 4.1053 | 7.7 | (0,0,1) |
| 21.65 | 4.1053 | 7.7 | (1,1,1) |
| 24.57 | 3.6227 | 4.9 | (1,0,1) |
| 25.36 | 3.5126 | 3.3 | (1,1,0) |
| 34.56 | 2.5951 | 39.5 | (1,-1,0) |
| 35.49 | 2.5295 | 30.8 | (1,1,2) |
| 35.60 | 2.5218 | 100.0 | (1,0,-1) |
| 35.60 | 2.5218 | 33.3 | (1,2,1) |
| 41.15 | 2.1936 | 29.9 | (1,-1,-1) |
| 41.15 | 2.1936 | 89.6 | (1,-1,1) |
| 41.75 | 2.1633 | 65.6 | (1,0,2) |
| 41.75 | 2.1633 | 65.6 | (2,1,2) |
| 42.34 | 2.1345 | 55.5 | (2,1,0) |
| 42.54 | 2.1251 | 30.4 | (1,1,-1) |
| 42.54 | 2.1251 | 30.4 | (2,2,1) |
| 43.35 | 2.0872 | 41.2 | (2,0,0) |
| 44.12 | 2.0527 | 15.6 | (0,0,2) |
| 44.12 | 2.0527 | 15.6 | (2,2,2) |
| 54.64 | 1.6799 | 1.3 | (2,-1,0) |
| 55.92 | 1.6442 | 2.9 | (2,0,-1) |
| 56.40 | 1.6313 | 1.0 | (1,0,-2) |
| 56.40 | 1.6313 | 1.0 | (3,2,2) |
| 58.39 | 1.5804 | 1.0 | (2,1,-1) |
Energy Properties
Formation Energy/atom
-0.41608
eV/atom
Energy/atom
-16.79753
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-16.7975
eV/atom
Volume/atom
15.37
ų
c/a Ratio
1.0024
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
1.2092
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.229%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2275
smaller = more stable mixing
VEC
9.833
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-10.777
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-3249477
Reference Citation
The crystal structure and related material properties of ErZn2InNi2 were obtained from the Materials Project database (MP-ID: mp-3249477, 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_ErZn2InNi2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.04684996
_cell_length_b 5.04684968
_cell_length_c 5.05899708
_cell_angle_alpha 59.92036008
_cell_angle_beta 59.92036192
_cell_angle_gamma 61.88694313
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErZn2InNi2
_chemical_formula_sum 'Er1 Zn2 In1 Ni2'
_cell_volume 92.22814299
_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 0.24386618 0.24386618 0.25613382 1.0
Zn Zn1 1 0.62710230 0.62710230 0.62204885 1.0
Zn Zn2 1 0.62710230 0.62710230 0.12374555 1.0
In In3 1 0.00169407 0.00169407 0.99830593 1.0
Ni Ni4 1 0.62570063 0.12453452 0.62488292 1.0
Ni Ni5 1 0.12453452 0.62570063 0.62488292 1.0
