Dy2Fe3Si5
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-669393 · Space group: P4/mnc (#128)
Basic Information
Formula
Dy2Fe3Si5
MP-ID
mp-669393
Elements
3
Sites
40
Density
7.2845
g/cm³
Volume
577.15
ų
Cell a
10.2935
Å
Cell b
10.2935
Å
Cell c
5.4471
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/mnc
Point Group
4/mmm
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 |
|---|---|---|---|
| 18.43 | 4.8145 | 15.5 | (0,1,1) |
| 18.43 | 4.8145 | 15.5 | (1,0,1) |
| 19.28 | 4.6034 | 11.2 | (1,-2,0) |
| 19.28 | 4.6034 | 11.2 | (2,-1,0) |
| 19.28 | 4.6034 | 11.2 | (1,2,0) |
| 19.28 | 4.6034 | 11.2 | (2,1,0) |
| 24.46 | 3.6393 | 21.0 | (2,-2,0) |
| 24.46 | 3.6393 | 20.9 | (2,2,0) |
| 25.33 | 3.5160 | 22.5 | (1,-2,1) |
| 25.33 | 3.5160 | 22.5 | (2,-1,1) |
| 25.33 | 3.5160 | 11.2 | (1,2,-1) |
| 25.33 | 3.5160 | 11.2 | (1,2,1) |
| 25.33 | 3.5160 | 22.5 | (2,1,1) |
| 27.40 | 3.2551 | 7.1 | (1,-3,0) |
| 27.40 | 3.2551 | 7.1 | (3,-1,0) |
| 27.40 | 3.2551 | 7.1 | (1,3,0) |
| 27.40 | 3.2551 | 7.1 | (3,1,0) |
| 30.80 | 2.9032 | 2.2 | (0,3,1) |
| 30.80 | 2.9032 | 2.2 | (3,0,1) |
| 31.33 | 2.8549 | 8.3 | (2,-3,0) |
| 31.33 | 2.8549 | 8.3 | (3,-2,0) |
| 31.33 | 2.8549 | 8.3 | (2,3,0) |
| 31.33 | 2.8549 | 8.3 | (3,2,0) |
| 32.03 | 2.7942 | 66.6 | (1,-3,1) |
Energy Properties
Formation Energy/atom
-0.65694
eV/atom
Energy/atom
-6.83428
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-15.6675
eV/atom
Volume/atom
14.43
ų
c/a Ratio
0.5292
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0033
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Si · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.500
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0297
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.5605
J/mol·K
Ω Parameter
0.7023
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.904%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2633
smaller = more stable mixing
VEC
6.400
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-21.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9372
SS Former
0
Phase Tendency
AM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.432
Family
Interstitial Alloy
Matrix Element
Si · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-669393
Reference Citation
The crystal structure and related material properties of Dy2Fe3Si5 were obtained from the Materials Project database (MP-ID: mp-669393, 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_Dy2Fe3Si5
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.29349440
_cell_length_b 10.29351907
_cell_length_c 5.44705082
_cell_angle_alpha 90.00000460
_cell_angle_beta 90.00000038
_cell_angle_gamma 90.00019320
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2Fe3Si5
_chemical_formula_sum 'Dy8 Fe12 Si20'
_cell_volume 577.14924678
_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 0.93066918 0.23670563 1.00000205 1.0
Dy Dy1 1 0.43067858 0.26326990 0.49999841 1.0
Dy Dy2 1 0.23672124 0.06930944 1.00000161 1.0
Dy Dy3 1 0.76327879 0.93067708 1.00000168 1.0
Dy Dy4 1 0.26328394 0.56934028 0.49999781 1.0
Dy Dy5 1 0.56932250 0.73672977 0.49999839 1.0
Dy Dy6 1 0.06932959 0.76329444 1.00000218 1.0
Dy Dy7 1 0.73671622 0.43067250 0.49999796 1.0
Fe Fe8 1 0.35506589 0.37663519 1.00000165 1.0
Fe Fe9 1 0.64493405 0.62337433 0.00000180 1.0
Fe Fe10 1 0.62336274 0.35506124 1.00000164 1.0
Fe Fe11 1 0.12336057 0.14491515 0.49999843 1.0
Fe Fe12 1 0.37663905 0.64494807 1.00000149 1.0
Fe Fe13 1 0.49999962 0.99999305 0.74999752 1.0
Fe Fe14 1 0.14493514 0.87663706 0.49999808 1.0
Fe Fe15 1 0.85506212 0.12335223 0.49999845 1.0
Fe Fe16 1 0.87664200 0.85507572 0.49999855 1.0
Fe Fe17 1 0.49999955 0.99999321 0.25000257 1.0
Fe Fe18 1 -0.00000039 0.50000649 0.74999663 1.0
Fe Fe19 1 -0.00000046 0.50000654 0.25000333 1.0
Si Si20 1 0.50000059 0.50000448 0.22828115 1.0
Si Si21 1 0.67762584 0.17761498 0.75000248 1.0
Si Si22 1 0.32237372 0.82238164 0.75000061 1.0
Si Si23 1 0.82054744 0.47951264 1.00000305 1.0
Si Si24 1 0.32054480 0.02048050 0.49999750 1.0
Si Si25 1 0.17762099 0.32237534 0.75000212 1.0
Si Si26 1 0.67762501 0.17761419 0.24999745 1.0
Si Si27 1 0.52048649 0.82054958 1.00000256 1.0
Si Si28 1 0.32237453 0.82238243 0.24999941 1.0
Si Si29 1 0.17761994 0.32237634 0.24999784 1.0
Si Si30 1 0.17945369 0.52049490 1.00000296 1.0
Si Si31 1 0.47951219 0.17944493 1.00000245 1.0
Si Si32 1 0.82237992 0.67762790 0.24999735 1.0
Si Si33 1 0.97950725 0.32054037 0.49999691 1.0
Si Si34 1 0.00000040 0.99999553 0.72827492 1.0
Si Si35 1 0.50000063 0.50000452 0.77171920 1.0
Si Si36 1 0.02049189 0.67946501 0.49999689 1.0
Si Si37 1 0.82237887 0.67762889 0.75000270 1.0
Si Si38 1 0.00000041 0.99999550 0.27172478 1.0
Si Si39 1 0.67945548 0.97951303 0.49999745 1.0
