Basic Information
Formula
ErZnGa
MP-ID
mp-1018690
Elements
3
Sites
6
Density
8.4352
g/cm³
Volume
119.06
ų
Cell a
4.4071
Å
Cell b
4.4071
Å
Cell c
7.0780
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 19)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 23.31 | 3.8167 | 20.4 | (1,0,-1,0) |
| 34.56 | 2.5951 | 100.0 | (1,0,-1,2) |
| 40.96 | 2.2036 | 53.3 | (2,-1,-1,0) |
| 47.65 | 1.9083 | 2.1 | (2,0,-2,0) |
| 47.65 | 1.9083 | 1.1 | (2,-2,0,0) |
| 51.66 | 1.7695 | 9.0 | (0,0,0,4) |
| 54.64 | 1.6797 | 26.8 | (2,0,-2,2) |
| 57.40 | 1.6054 | 2.5 | (1,0,-1,4) |
| 57.40 | 1.6054 | 1.2 | (1,-1,0,4) |
| 64.61 | 1.4426 | 1.8 | (3,-1,-2,0) |
| 67.94 | 1.3797 | 23.2 | (2,-1,-1,4) |
| 70.49 | 1.3359 | 24.7 | (3,-1,-2,2) |
| 72.90 | 1.2975 | 1.9 | (2,0,-2,4) |
| 74.60 | 1.2722 | 5.9 | (3,0,-3,0) |
| 74.60 | 1.2722 | 2.9 | (3,-3,0,0) |
| 86.32 | 1.1271 | 7.3 | (1,0,-1,6) |
| 87.18 | 1.1181 | 1.7 | (3,-1,-2,4) |
| 88.81 | 1.1018 | 1.9 | (2,2,-4,0) |
| 88.81 | 1.1018 | 3.8 | (4,-2,-2,0) |
Energy Properties
Formation Energy/atom
-0.64079
eV/atom
Energy/atom
-18.73373
eV/atom
Energy above Hull
0.0214
eV/atom
Uncorrected Energy
-3.5117
eV/atom
Volume/atom
19.84
ų
c/a Ratio
1.6061
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0012
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
KVRH
75.136
GPa
GVRH
53.824
GPa
Young's Modulus E
130.347
GPa
Poisson Ratio ν
0.211
Pugh Ratio K/G
1.396
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
0.350
Lame λ
39.253
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
1.5253
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.903%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2400
smaller = more stable mixing
VEC
9.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-5.584
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-1018690
Reference Citation
The crystal structure and related material properties of ErZnGa were obtained from the Materials Project database (MP-ID: mp-1018690, 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_ErZnGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.40710758
_cell_length_b 4.40710758
_cell_length_c 7.07804300
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999369
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErZnGa
_chemical_formula_sum 'Er2 Zn2 Ga2'
_cell_volume 119.05596513
_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 0.33333300 0.66666700 0.75000000 1.0
Zn Zn3 1 0.66666700 0.33333300 0.25000000 1.0
Ga Ga4 1 0.33333300 0.66666700 0.25000000 1.0
Ga Ga5 1 0.66666700 0.33333300 0.75000000 1.0
