DyZrNb3Si4
High-Entropy Materials HEAMP-ID: mp-3292418 · Space group: P1 (#1)
Basic Information
Formula
DyZrNb3Si4
MP-ID
mp-3292418
Elements
4
Sites
36
Density
6.8458
g/cm³
Volume
625.60
ų
Cell a
6.9686
Å
Cell b
6.9674
Å
Cell c
12.8851
Å
α Angle
89.96
°
β Angle
90.07
°
γ Angle
89.85
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
aP
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 |
|---|---|---|---|
| 6.86 | 12.8851 | 16.4 | (0,0,1) |
| 12.70 | 6.9685 | 7.7 | (1,0,0) |
| 12.71 | 6.9674 | 2.0 | (0,1,0) |
| 13.75 | 6.4425 | 5.9 | (0,0,2) |
| 14.45 | 6.1308 | 7.7 | (0,1,1) |
| 14.46 | 6.1268 | 3.6 | (0,1,-1) |
| 14.46 | 6.1264 | 1.2 | (1,0,1) |
| 17.98 | 4.9336 | 4.2 | (1,1,0) |
| 18.03 | 4.9206 | 3.9 | (1,-1,0) |
| 18.75 | 4.7335 | 5.8 | (1,0,-2) |
| 19.26 | 4.6079 | 11.9 | (1,1,-1) |
| 19.27 | 4.6070 | 7.0 | (1,1,1) |
| 19.32 | 4.5947 | 6.3 | (1,-1,1) |
| 22.70 | 3.9176 | 5.1 | (1,1,-2) |
| 22.70 | 3.9164 | 9.8 | (1,1,2) |
| 22.72 | 3.9131 | 1.9 | (1,-1,-2) |
| 24.33 | 3.6583 | 3.6 | (1,0,-3) |
| 24.34 | 3.6574 | 10.4 | (0,1,3) |
| 24.36 | 3.6544 | 3.1 | (1,0,3) |
| 25.57 | 3.4843 | 8.0 | (2,0,0) |
| 25.57 | 3.4837 | 6.5 | (0,2,0) |
| 26.49 | 3.3645 | 13.8 | (2,0,-1) |
| 26.50 | 3.3636 | 6.1 | (0,2,1) |
| 26.51 | 3.3624 | 13.5 | (2,0,1) |
Energy Properties
Formation Energy/atom
-0.89936
eV/atom
Energy/atom
-19.12479
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-19.1248
eV/atom
Volume/atom
17.38
ų
c/a Ratio
1.8490
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0027
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
1.2149
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.1006
J/mol·K
Ω Parameter
0.5040
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.919%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2458
smaller = more stable mixing
VEC
5.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-41.877
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8764
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3292418
Reference Citation
The crystal structure and related material properties of DyZrNb3Si4 were obtained from the Materials Project database (MP-ID: mp-3292418, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_DyZrNb3Si4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.96854615
_cell_length_b 6.96742245
_cell_length_c 12.88509320
_cell_angle_alpha 89.95532813
_cell_angle_beta 90.06920447
_cell_angle_gamma 89.84845965
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyZrNb3Si4
_chemical_formula_sum 'Dy4 Zr4 Nb12 Si16'
_cell_volume 625.60458042
_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 0.99772875 0.65853277 0.03295709 1.0
Dy Dy1 1 0.00291572 0.33957879 0.53108349 1.0
Dy Dy2 1 0.65963707 0.99792738 0.96941226 1.0
Dy Dy3 1 0.16157990 0.50213442 0.78084818 1.0
Zr Zr4 1 0.84224206 0.50251760 0.28415630 1.0
Zr Zr5 1 0.49727362 0.15910522 0.21852604 1.0
Zr Zr6 1 0.50574138 0.84547855 0.71539571 1.0
Zr Zr7 1 0.34557715 0.99577101 0.46593475 1.0
Nb Nb8 1 0.34914033 0.50694439 0.37526800 1.0
Nb Nb9 1 0.84653866 0.99721997 0.37303519 1.0
Nb Nb10 1 0.00537747 0.15346856 0.12960154 1.0
Nb Nb11 1 0.99281455 0.84930296 0.62412458 1.0
Nb Nb12 1 0.65001280 0.49183592 0.87558259 1.0
Nb Nb13 1 0.50392060 0.34608380 0.62162980 1.0
Nb Nb14 1 0.49439102 0.65013935 0.12733131 1.0
Nb Nb15 1 0.15372889 0.00388373 0.87272788 1.0
Nb Nb16 1 0.66820923 0.67323943 0.49880315 1.0
Nb Nb17 1 0.82703003 0.16757467 0.74867007 1.0
Nb Nb18 1 0.17059701 0.83111317 0.25152687 1.0
Nb Nb19 1 0.32985869 0.32809532 0.00156826 1.0
Si Si20 1 0.04623237 0.70733485 0.43639528 1.0
Si Si21 1 0.95468535 0.29325916 0.93773272 1.0
Si Si22 1 0.70134949 0.04655809 0.56159683 1.0
Si Si23 1 0.20345902 0.45312569 0.18888752 1.0
Si Si24 1 0.79164553 0.54587124 0.68644092 1.0
Si Si25 1 0.45446904 0.20102621 0.81197783 1.0
Si Si26 1 0.54603358 0.79796399 0.31321402 1.0
Si Si27 1 0.29542720 0.95551384 0.06470347 1.0
Si Si28 1 0.86261434 0.79365961 0.81667046 1.0
Si Si29 1 0.13712989 0.20752393 0.32129375 1.0
Si Si30 1 0.79080904 0.86643661 0.18296224 1.0
Si Si31 1 0.29663002 0.64045494 0.56953808 1.0
Si Si32 1 0.70473667 0.36367561 0.07368462 1.0
Si Si33 1 0.63263491 0.29257150 0.42640445 1.0
Si Si34 1 0.36662471 0.70590868 0.93128281 1.0
Si Si35 1 0.21120690 0.12916901 0.67903094 1.0
