Basic Information
Formula
DyZnGa
MP-ID
mp-1018682
Elements
3
Sites
6
Density
8.3087
g/cm³
Volume
118.97
ų
Cell a
4.3543
Å
Cell b
4.3543
Å
Cell c
7.2454
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
Yes
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 |
|---|---|---|---|
| 23.59 | 3.7709 | 36.3 | (1,0,-1,0) |
| 23.59 | 3.7709 | 18.2 | (0,1,-1,0) |
| 34.33 | 2.6125 | 100.0 | (1,-1,0,2) |
| 34.33 | 2.6125 | 100.0 | (1,0,-1,2) |
| 34.33 | 2.6125 | 99.9 | (0,1,-1,2) |
| 41.48 | 2.1772 | 50.9 | (2,-1,-1,0) |
| 41.48 | 2.1771 | 50.9 | (1,-2,1,0) |
| 41.48 | 2.1771 | 50.9 | (1,1,-2,0) |
| 48.27 | 1.8855 | 2.8 | (2,-2,0,0) |
| 48.27 | 1.8855 | 2.8 | (2,0,-2,0) |
| 48.27 | 1.8854 | 2.8 | (0,2,-2,0) |
| 50.38 | 1.8114 | 28.7 | (0,0,0,4) |
| 54.90 | 1.6725 | 25.9 | (2,-2,0,2) |
| 54.90 | 1.6725 | 25.9 | (2,0,-2,2) |
| 54.90 | 1.6725 | 25.9 | (0,2,-2,2) |
| 56.35 | 1.6328 | 7.2 | (1,0,-1,4) |
| 56.35 | 1.6328 | 3.6 | (0,1,-1,4) |
| 65.49 | 1.4253 | 1.2 | (3,-2,-1,0) |
| 65.49 | 1.4253 | 1.2 | (3,-1,-2,0) |
| 65.49 | 1.4253 | 1.2 | (2,-3,1,0) |
| 65.49 | 1.4253 | 1.2 | (2,1,-3,0) |
| 65.49 | 1.4253 | 1.2 | (1,-3,2,0) |
| 65.49 | 1.4253 | 1.2 | (1,2,-3,0) |
| 67.23 | 1.3925 | 23.7 | (2,-1,-1,4) |
Energy Properties
Formation Energy/atom
-0.65230
eV/atom
Energy/atom
-18.09736
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-18.0974
eV/atom
Volume/atom
19.83
ų
c/a Ratio
1.6640
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
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Dy · 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
1.4588
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.903%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2491
smaller = more stable mixing
VEC
8.333
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-1018682
Reference Citation
The crystal structure and related material properties of DyZnGa were obtained from the Materials Project database (MP-ID: mp-1018682, 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_DyZnGa
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.35432147
_cell_length_b 4.35426368
_cell_length_c 7.24542243
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00045461
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyZnGa
_chemical_formula_sum 'Dy2 Zn2 Ga2'
_cell_volume 118.96728953
_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
Dy Dy0 1 -0.00000000 -0.00000000 0.50000000 1.0
Dy Dy1 1 -0.00000000 -0.00000000 -0.00000000 1.0
Zn Zn2 1 0.33347280 0.66694360 0.75000000 1.0
Zn Zn3 1 0.66652720 0.33305640 0.25000000 1.0
Ga Ga4 1 0.33324596 0.66649193 0.25000000 1.0
Ga Ga5 1 0.66675404 0.33350807 0.75000000 1.0
