ErZn2InIr2
High-Entropy Materials HEAMP-ID: mp-3252998 · Space group: Imm2 (#44)
Basic Information
Formula
ErZn2InIr2
MP-ID
mp-3252998
Elements
4
Sites
6
Density
13.0756
g/cm³
Volume
101.26
ų
Cell a
5.1843
Å
Cell b
5.1843
Å
Cell c
5.0983
Å
α Angle
60.55
°
β Angle
60.55
°
γ Angle
65.69
°
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 |
|---|---|---|---|
| 20.18 | 4.3995 | 3.3 | (1,0,0) |
| 21.50 | 4.1339 | 12.1 | (0,0,1) |
| 21.50 | 4.1339 | 12.1 | (1,1,1) |
| 23.55 | 3.7772 | 1.9 | (1,0,1) |
| 25.22 | 3.5316 | 11.3 | (1,1,0) |
| 34.78 | 2.5797 | 16.4 | (1,0,-1) |
| 34.78 | 2.5797 | 16.4 | (2,1,1) |
| 35.21 | 2.5492 | 26.6 | (1,1,2) |
| 38.73 | 2.3250 | 100.0 | (1,-1,1) |
| 40.92 | 2.2057 | 16.0 | (1,0,2) |
| 40.92 | 2.2057 | 16.0 | (2,1,2) |
| 41.03 | 2.1998 | 38.1 | (2,0,0) |
| 41.58 | 2.1718 | 13.4 | (2,1,0) |
| 42.28 | 2.1375 | 21.4 | (1,1,-1) |
| 42.28 | 2.1375 | 21.4 | (2,2,1) |
| 43.80 | 2.0670 | 13.8 | (0,0,2) |
| 43.80 | 2.0670 | 13.8 | (2,2,2) |
| 48.18 | 1.8886 | 4.7 | (2,0,2) |
| 51.77 | 1.7658 | 2.0 | (2,2,0) |
| 53.88 | 1.7017 | 1.6 | (2,0,-1) |
| 53.88 | 1.7017 | 1.6 | (3,1,1) |
| 55.15 | 1.6654 | 3.8 | (1,-1,2) |
| 55.15 | 1.6654 | 3.8 | (3,1,2) |
| 58.62 | 1.5748 | 1.8 | (2,-1,-1) |
Energy Properties
Formation Energy/atom
-0.59508
eV/atom
Energy/atom
-30.43574
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-30.4357
eV/atom
Volume/atom
16.88
ų
c/a Ratio
0.9834
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
3.8841
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.664%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3361
smaller = more stable mixing
VEC
9.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-4.314
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-3252998
Reference Citation
The crystal structure and related material properties of ErZn2InIr2 were obtained from the Materials Project database (MP-ID: mp-3252998, 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_ErZn2InIr2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.18432370
_cell_length_b 5.18432330
_cell_length_c 5.09833140
_cell_angle_alpha 60.54720878
_cell_angle_beta 60.54721127
_cell_angle_gamma 65.69101443
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErZn2InIr2
_chemical_formula_sum 'Er1 Zn2 In1 Ir2'
_cell_volume 101.25734003
_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 0.24486737 0.24486737 0.25513263 1.0
Zn Zn1 1 0.62494559 0.62494559 0.61836167 1.0
Zn Zn2 1 0.62494559 0.62494559 0.13174514 1.0
In In3 1 0.00519594 0.00519594 0.99480406 1.0
Ir Ir4 1 0.63240665 0.11763785 0.62497875 1.0
Ir Ir5 1 0.11763785 0.63240665 0.62497875 1.0
