Dy2Zr3Ge4
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-3293420 · Space group: P4_12_12 (#92)
Basic Information
Formula
Dy2Zr3Ge4
MP-ID
mp-3293420
Elements
3
Sites
36
Density
7.8745
g/cm³
Volume
750.07
ų
Cell a
7.4368
Å
Cell b
7.4368
Å
Cell c
13.5622
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4_12_12
Point Group
422
Crystal System
Tetragonal
Bravais Lattice
tP
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 |
|---|---|---|---|
| 16.86 | 5.2586 | 5.0 | (1,1,0) |
| 18.09 | 4.9030 | 4.3 | (1,1,1) |
| 23.02 | 3.8630 | 1.7 | (1,0,3) |
| 24.83 | 3.5861 | 2.5 | (2,0,1) |
| 27.35 | 3.2604 | 5.3 | (2,0,2) |
| 27.62 | 3.2301 | 8.1 | (2,1,1) |
| 28.94 | 3.0851 | 9.0 | (1,0,4) |
| 29.92 | 2.9860 | 25.5 | (2,1,2) |
| 31.14 | 2.8718 | 2.5 | (2,0,3) |
| 31.39 | 2.8496 | 24.7 | (1,1,4) |
| 33.45 | 2.6790 | 100.0 | (2,1,3) |
| 34.10 | 2.6293 | 15.0 | (2,2,0) |
| 34.75 | 2.5812 | 84.0 | (2,2,1) |
| 35.22 | 2.5482 | 1.8 | (1,0,5) |
| 37.30 | 2.4107 | 86.7 | (1,1,5) |
| 37.89 | 2.3743 | 7.2 | (2,1,4) |
| 38.67 | 2.3282 | 92.9 | (3,0,2) |
| 38.87 | 2.3171 | 2.2 | (3,1,1) |
| 39.65 | 2.2728 | 8.2 | (2,2,3) |
| 40.60 | 2.2219 | 4.3 | (3,1,2) |
| 43.03 | 2.1020 | 2.8 | (2,1,5) |
| 43.37 | 2.0863 | 5.2 | (3,1,3) |
| 43.58 | 2.0767 | 9.3 | (1,1,6) |
| 44.43 | 2.0392 | 1.4 | (3,2,1) |
Energy Properties
Formation Energy/atom
-0.98986
eV/atom
Energy/atom
-21.84551
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-21.8455
eV/atom
Volume/atom
20.84
ų
c/a Ratio
1.8237
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.9520
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.001270
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ge · 0.444
Element Family
PostTransition-Noble
Solute Fraction
0.556
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0609
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.8200
J/mol·K
Ω Parameter
0.7208
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.276%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3620
smaller = more stable mixing
VEC
5.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-19.837
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9656
SS Former
0
Phase Tendency
AM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.450
Family
Ge-rich Multi-Component
Matrix Element
Ge · 0.444
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293420
Reference Citation
The crystal structure and related material properties of Dy2Zr3Ge4 were obtained from the Materials Project database (MP-ID: mp-3293420, 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_Dy2Zr3Ge4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.43679496
_cell_length_b 7.43679496
_cell_length_c 13.56222574
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2Zr3Ge4
_chemical_formula_sum 'Dy8 Zr12 Ge16'
_cell_volume 750.07136126
_cell_formula_units_Z 4
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 0.00141028 0.34406955 0.53308979 1.0
Dy Dy1 1 0.99858972 0.65593045 0.03308979 1.0
Dy Dy2 1 0.84406955 0.49858972 0.28308979 1.0
Dy Dy3 1 0.15593045 0.50141028 0.78308979 1.0
Dy Dy4 1 0.65593045 0.99858972 0.96691021 1.0
Dy Dy5 1 0.34406955 0.00141028 0.46691021 1.0
Dy Dy6 1 0.49858972 0.84406955 0.71691021 1.0
Dy Dy7 1 0.50141028 0.15593045 0.21691021 1.0
Zr Zr8 1 0.82859019 0.17140981 0.75000000 1.0
Zr Zr9 1 0.17140981 0.82859019 0.25000000 1.0
Zr Zr10 1 0.67140981 0.67140981 0.50000000 1.0
Zr Zr11 1 0.32859019 0.32859019 0.00000000 1.0
Zr Zr12 1 0.50342154 0.34508885 0.62396727 1.0
Zr Zr13 1 0.49657846 0.65491115 0.12396727 1.0
Zr Zr14 1 0.84508885 0.99657846 0.37396727 1.0
Zr Zr15 1 0.15491115 0.00342154 0.87396727 1.0
Zr Zr16 1 0.65491115 0.49657846 0.87603273 1.0
Zr Zr17 1 0.34508885 0.50342154 0.37603273 1.0
Zr Zr18 1 0.99657846 0.84508885 0.62603273 1.0
Zr Zr19 1 0.00342154 0.15491115 0.12603273 1.0
Ge Ge20 1 0.63568960 0.29975776 0.42676356 1.0
Ge Ge21 1 0.36431040 0.70024224 0.92676356 1.0
Ge Ge22 1 0.79975776 0.86431040 0.17676356 1.0
Ge Ge23 1 0.20024224 0.13568960 0.67676356 1.0
Ge Ge24 1 0.70024224 0.36431040 0.07323644 1.0
Ge Ge25 1 0.29975776 0.63568960 0.57323644 1.0
Ge Ge26 1 0.86431040 0.79975776 0.82323644 1.0
Ge Ge27 1 0.13568960 0.20024224 0.32323644 1.0
Ge Ge28 1 0.70229526 0.03832907 0.56667478 1.0
Ge Ge29 1 0.29770474 0.96167093 0.06667478 1.0
Ge Ge30 1 0.53832907 0.79770474 0.31667478 1.0
Ge Ge31 1 0.46167093 0.20229526 0.81667478 1.0
Ge Ge32 1 0.96167093 0.29770474 0.93332522 1.0
Ge Ge33 1 0.03832907 0.70229526 0.43332522 1.0
Ge Ge34 1 0.79770474 0.53832907 0.68332522 1.0
Ge Ge35 1 0.20229526 0.46167093 0.18332522 1.0
