Basic Information
Formula
ErZnIn
MP-ID
mp-1018689
Elements
3
Sites
6
Density
8.7714
g/cm³
Volume
131.57
ų
Cell a
4.5985
Å
Cell b
4.5989
Å
Cell c
7.1835
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 22.32 | 3.9829 | 5.1 | (0,1,-1,0) |
| 22.32 | 3.9825 | 10.3 | (1,0,-1,0) |
| 25.57 | 3.4833 | 2.3 | (0,1,-1,1) |
| 25.57 | 3.4831 | 4.7 | (1,0,-1,1) |
| 33.60 | 2.6673 | 50.0 | (0,1,-1,2) |
| 33.60 | 2.6672 | 100.0 | (1,0,-1,2) |
| 39.18 | 2.2994 | 30.5 | (1,-2,1,0) |
| 39.18 | 2.2994 | 30.5 | (1,1,-2,0) |
| 39.18 | 2.2993 | 30.5 | (2,-1,-1,0) |
| 44.13 | 2.0521 | 1.1 | (1,0,-1,3) |
| 45.55 | 1.9913 | 1.7 | (2,0,-2,0) |
| 50.84 | 1.7959 | 14.2 | (0,0,0,4) |
| 52.54 | 1.7416 | 13.9 | (0,2,-2,2) |
| 52.55 | 1.7415 | 14.0 | (2,-2,0,2) |
| 52.55 | 1.7415 | 13.9 | (2,0,-2,2) |
| 56.19 | 1.6371 | 1.9 | (1,0,-1,4) |
| 66.01 | 1.4154 | 25.5 | (1,1,-2,4) |
| 66.01 | 1.4153 | 12.7 | (2,-1,-1,4) |
| 67.46 | 1.3884 | 13.0 | (1,2,-3,2) |
| 67.46 | 1.3883 | 6.5 | (2,-3,1,2) |
| 67.46 | 1.3883 | 6.5 | (2,1,-3,2) |
| 67.47 | 1.3883 | 6.5 | (3,-2,-1,2) |
| 67.47 | 1.3883 | 6.5 | (3,-1,-2,2) |
| 71.00 | 1.3276 | 5.1 | (0,3,-3,0) |
Energy Properties
Formation Energy/atom
-0.50933
eV/atom
Energy/atom
-22.31420
eV/atom
Energy above Hull
0.0115
eV/atom
Uncorrected Energy
-22.3142
eV/atom
Volume/atom
21.93
ų
c/a Ratio
1.5621
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
65.841
GPa
GVRH
40.822
GPa
Young's Modulus E
101.491
GPa
Poisson Ratio ν
0.243
Pugh Ratio K/G
1.613
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
0.615
Lame λ
38.626
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Er · 0.333
Element Family
Lanthanide
Solute Fraction
0.667
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0986
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.1339
J/mol·K
Ω Parameter
2.3573
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.184%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2301
smaller = more stable mixing
VEC
9.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.777
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1018689
Reference Citation
The crystal structure and related material properties of ErZnIn were obtained from the Materials Project database (MP-ID: mp-1018689, 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_ErZnIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.59851962
_cell_length_b 4.59888373
_cell_length_c 7.18346686
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99738832
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErZnIn
_chemical_formula_sum 'Er2 Zn2 In2'
_cell_volume 131.56689537
_cell_formula_units_Z 2
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 -0.00000000 -0.00000000 0.50000000 1.0
Er Er1 1 -0.00000000 -0.00000000 0.00000000 1.0
Zn Zn2 1 0.33337217 0.66674434 0.75000000 1.0
Zn Zn3 1 0.66662783 0.33325566 0.25000000 1.0
In In4 1 0.33329586 0.66659272 0.25000000 1.0
In In5 1 0.66670314 0.33340728 0.75000000 1.0
