Dy2Nb3Si4
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-3295606 · Space group: Pnma (#62)
Basic Information
Formula
Dy2Nb3Si4
MP-ID
mp-3295606
Elements
3
Sites
36
Density
7.3044
g/cm³
Volume
651.14
ų
Cell a
6.8668
Å
Cell b
7.0838
Å
Cell c
13.3863
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnma
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
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 |
|---|---|---|---|
| 14.15 | 6.2611 | 2.5 | (0,1,1) |
| 17.99 | 4.9305 | 2.9 | (1,1,0) |
| 19.18 | 4.6266 | 1.2 | (1,1,1) |
| 22.40 | 3.9697 | 9.2 | (1,1,2) |
| 23.56 | 3.7755 | 23.4 | (0,1,3) |
| 25.14 | 3.5419 | 9.4 | (0,2,0) |
| 25.95 | 3.4334 | 11.2 | (2,0,0) |
| 26.64 | 3.3466 | 24.8 | (0,0,4) |
| 26.95 | 3.3084 | 7.4 | (1,1,3) |
| 28.35 | 3.1478 | 5.1 | (1,2,0) |
| 28.51 | 3.1306 | 8.3 | (0,2,2) |
| 28.90 | 3.0896 | 6.6 | (2,1,0) |
| 29.14 | 3.0642 | 41.9 | (1,2,1) |
| 29.23 | 3.0549 | 10.8 | (2,0,2) |
| 29.68 | 3.0105 | 41.7 | (2,1,1) |
| 32.33 | 2.7690 | 14.4 | (1,1,4) |
| 32.92 | 2.7211 | 15.6 | (2,0,3) |
| 34.88 | 2.5722 | 98.0 | (1,2,3) |
| 35.34 | 2.5401 | 100.0 | (2,1,3) |
| 35.86 | 2.5044 | 6.6 | (0,1,5) |
| 36.45 | 2.4652 | 12.5 | (2,2,0) |
| 36.95 | 2.4325 | 47.1 | (0,2,4) |
| 37.08 | 2.4245 | 20.6 | (2,2,1) |
| 37.53 | 2.3965 | 14.6 | (2,0,4) |
Energy Properties
Formation Energy/atom
-0.87035
eV/atom
Energy/atom
-20.12156
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-20.1216
eV/atom
Volume/atom
18.09
ų
c/a Ratio
1.9494
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0022
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Si · 0.444
Element Family
Metalloid-Nonmetal
Solute Fraction
0.556
Interstitial Fraction
0.444
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
0.6072
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.327%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2640
smaller = more stable mixing
VEC
5.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-29.630
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
Si-rich Multi-Component
Matrix Element
Si · 0.444
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295606
Reference Citation
The crystal structure and related material properties of Dy2Nb3Si4 were obtained from the Materials Project database (MP-ID: mp-3295606, 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_Dy2Nb3Si4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.86678720
_cell_length_b 7.08374610
_cell_length_c 13.38630039
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2Nb3Si4
_chemical_formula_sum 'Dy8 Nb12 Si16'
_cell_volume 651.14414808
_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 0.50430037 0.32833035 0.09693871 1.0
Dy Dy1 1 0.00430037 0.17166965 0.40306129 1.0
Dy Dy2 1 0.49569963 0.67166965 0.59693871 1.0
Dy Dy3 1 0.99569963 0.82833035 0.90306129 1.0
Dy Dy4 1 0.49569963 0.67166965 0.90306129 1.0
Dy Dy5 1 0.99569963 0.82833035 0.59693871 1.0
Dy Dy6 1 0.50430037 0.32833035 0.40306129 1.0
Dy Dy7 1 0.00430037 0.17166965 0.09693871 1.0
Nb Nb8 1 0.66197113 0.00880851 0.75000000 1.0
Nb Nb9 1 0.16197113 0.49119149 0.75000000 1.0
Nb Nb10 1 0.33802887 0.99119149 0.25000000 1.0
Nb Nb11 1 0.83802887 0.50880851 0.25000000 1.0
Nb Nb12 1 0.83751102 0.32323861 0.62600125 1.0
Nb Nb13 1 0.33751102 0.17676139 0.87399875 1.0
Nb Nb14 1 0.16248898 0.67676139 0.12600125 1.0
Nb Nb15 1 0.66248898 0.82323861 0.37399875 1.0
Nb Nb16 1 0.16248898 0.67676139 0.37399875 1.0
Nb Nb17 1 0.66248898 0.82323861 0.12600125 1.0
Nb Nb18 1 0.83751102 0.32323861 0.87399875 1.0
Nb Nb19 1 0.33751102 0.17676139 0.62600125 1.0
Si Si20 1 0.79523907 0.62407305 0.75000000 1.0
Si Si21 1 0.29523907 0.87592695 0.75000000 1.0
Si Si22 1 0.20476093 0.37592695 0.25000000 1.0
Si Si23 1 0.70476093 0.12407305 0.25000000 1.0
Si Si24 1 0.54127246 0.37826265 0.75000000 1.0
Si Si25 1 0.04127246 0.12173735 0.75000000 1.0
Si Si26 1 0.45872754 0.62173735 0.25000000 1.0
Si Si27 1 0.95872754 0.87826265 0.25000000 1.0
Si Si28 1 0.66173123 0.03647000 0.54043025 1.0
Si Si29 1 0.16173123 0.46353000 0.95956975 1.0
Si Si30 1 0.33826877 0.96353000 0.04043025 1.0
Si Si31 1 0.83826877 0.53647000 0.45956975 1.0
Si Si32 1 0.33826877 0.96353000 0.45956975 1.0
Si Si33 1 0.83826877 0.53647000 0.04043025 1.0
Si Si34 1 0.66173123 0.03647000 0.95956975 1.0
Si Si35 1 0.16173123 0.46353000 0.54043025 1.0
