Basic Information
Formula
DyZnIn
MP-ID
mp-1018681
Elements
3
Sites
6
Density
8.4698
g/cm³
Volume
134.39
ų
Cell a
4.6123
Å
Cell b
4.6126
Å
Cell c
7.2939
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 |
|---|---|---|---|
| 22.25 | 3.9947 | 9.0 | (0,1,-1,0) |
| 22.26 | 3.9944 | 18.0 | (1,0,-1,0) |
| 24.41 | 3.6469 | 1.5 | (0,0,0,2) |
| 25.42 | 3.5036 | 4.8 | (0,1,-1,1) |
| 25.42 | 3.5035 | 9.6 | (1,0,-1,1) |
| 33.27 | 2.6933 | 100.0 | (0,1,-1,2) |
| 33.27 | 2.6933 | 100.0 | (1,-1,0,2) |
| 33.27 | 2.6933 | 100.0 | (1,0,-1,2) |
| 39.06 | 2.3063 | 60.5 | (1,-2,1,0) |
| 39.06 | 2.3063 | 60.5 | (1,1,-2,0) |
| 39.06 | 2.3062 | 60.5 | (2,-1,-1,0) |
| 43.58 | 2.0769 | 1.1 | (0,1,-1,3) |
| 43.58 | 2.0768 | 2.2 | (1,0,-1,3) |
| 45.41 | 1.9973 | 1.5 | (0,2,-2,0) |
| 45.41 | 1.9972 | 2.9 | (2,0,-2,0) |
| 50.02 | 1.8235 | 29.4 | (0,0,0,4) |
| 52.22 | 1.7518 | 27.6 | (0,2,-2,2) |
| 52.22 | 1.7517 | 55.3 | (2,0,-2,2) |
| 55.39 | 1.6588 | 1.7 | (0,1,-1,4) |
| 55.39 | 1.6588 | 3.4 | (1,0,-1,4) |
| 61.41 | 1.5098 | 1.3 | (1,2,-3,0) |
| 61.41 | 1.5097 | 1.3 | (3,-1,-2,0) |
| 65.23 | 1.4304 | 26.0 | (1,-2,1,4) |
| 65.23 | 1.4304 | 26.0 | (1,1,-2,4) |
Energy Properties
Formation Energy/atom
-0.53942
eV/atom
Energy/atom
-21.69642
eV/atom
Energy above Hull
0.0087
eV/atom
Uncorrected Energy
-21.6964
eV/atom
Volume/atom
22.40
ų
c/a Ratio
1.5814
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0001
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
2.2589
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.184%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2393
smaller = more stable mixing
VEC
8.333
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-1018681
Reference Citation
The crystal structure and related material properties of DyZnIn were obtained from the Materials Project database (MP-ID: mp-1018681, 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_DyZnIn
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.61230700
_cell_length_b 4.61254756
_cell_length_c 7.29388998
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99828200
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyZnIn
_chemical_formula_sum 'Dy2 Zn2 In2'
_cell_volume 134.38674081
_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 0.33335151 0.66670301 0.75000000 1.0
Zn Zn3 1 0.66664849 0.33329699 0.25000000 1.0
In In4 1 0.33333151 0.66666202 0.25000000 1.0
In In5 1 0.66666849 0.33333798 0.75000000 1.0
