ErMg(ZnIr)2
High-Entropy Materials HEAMP-ID: mp-3249833 · Space group: Imm2 (#44)
Basic Information
Formula
ErMg(ZnIr)2
MP-ID
mp-3249833
Elements
4
Sites
6
Density
11.7864
g/cm³
Volume
99.58
ų
Cell a
5.1588
Å
Cell b
5.1588
Å
Cell c
5.1588
Å
α Angle
121.35
°
β Angle
114.31
°
γ Angle
93.91
°
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 |
|---|---|---|---|
| 20.27 | 4.3813 | 5.1 | (0,1,-1) |
| 20.27 | 4.3813 | 5.1 | (1,0,0) |
| 21.64 | 4.1058 | 100.0 | (1,0,-1) |
| 23.72 | 3.7506 | 11.0 | (0,0,1) |
| 23.72 | 3.7506 | 11.0 | (1,-1,0) |
| 25.29 | 3.5213 | 28.2 | (1,1,-1) |
| 34.95 | 2.5671 | 7.2 | (1,1,-2) |
| 34.95 | 2.5671 | 7.2 | (2,0,-1) |
| 34.95 | 2.5671 | 14.4 | (1,1,0) |
| 35.53 | 2.5267 | 34.6 | (1,-1,-1) |
| 38.95 | 2.3122 | 39.4 | (0,1,-2) |
| 38.95 | 2.3122 | 39.4 | (1,0,1) |
| 38.95 | 2.3122 | 78.7 | (1,-2,1) |
| 41.21 | 2.1907 | 40.7 | (0,2,-2) |
| 41.21 | 2.1907 | 40.7 | (2,0,0) |
| 41.25 | 2.1888 | 11.3 | (1,0,-2) |
| 41.25 | 2.1888 | 22.6 | (0,1,1) |
| 41.25 | 2.1888 | 11.3 | (1,-2,0) |
| 41.72 | 2.1648 | 9.3 | (1,2,-2) |
| 41.72 | 2.1648 | 9.3 | (2,1,-1) |
| 42.46 | 2.1290 | 34.4 | (2,1,-2) |
| 42.46 | 2.1290 | 34.4 | (1,2,-1) |
| 44.11 | 2.0529 | 27.4 | (2,0,-2) |
| 44.11 | 2.0529 | 27.4 | (0,2,0) |
Energy Properties
Formation Energy/atom
-0.62994
eV/atom
Energy/atom
-27.40239
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-27.4024
eV/atom
Volume/atom
16.60
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
1.0614
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
10.931%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3804
smaller = more stable mixing
VEC
9.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-16.644
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9591
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3249833
Reference Citation
The crystal structure and related material properties of ErMg(ZnIr)2 were obtained from the Materials Project database (MP-ID: mp-3249833, 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(ZnIr)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.15875486
_cell_length_b 5.15875474
_cell_length_c 5.15875668
_cell_angle_alpha 121.34632445
_cell_angle_beta 114.30638135
_cell_angle_gamma 93.90913625
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErMg(ZnIr)2
_chemical_formula_sum 'Er1 Mg1 Zn2 Ir2'
_cell_volume 99.58027229
_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 0.01157360 0.01157360 0.00000000 1.0
Mg Mg1 1 0.24736584 0.74736584 0.50000000 1.0
Zn Zn2 1 0.62203540 0.87425370 0.25221930 1.0
Zn Zn3 1 0.62203540 0.36981610 0.74778070 1.0
Ir Ir4 1 0.12613912 0.37349638 0.75264474 1.0
Ir Ir5 1 0.62085064 0.37349638 0.24735526 1.0
