Dy20Si12C
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-3294986 · Space group: P2/m (#10)
Basic Information
Formula
Dy20Si12C
MP-ID
mp-3294986
Elements
3
Sites
33
Density
7.6109
g/cm³
Volume
785.24
ų
Cell a
6.3851
Å
Cell b
8.4273
Å
Cell c
14.5931
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
89.97
°
Space Group
P2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mP
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 |
|---|---|---|---|
| 13.87 | 6.3851 | 4.0 | (1,0,0) |
| 15.15 | 5.8496 | 5.2 | (1,0,1) |
| 17.43 | 5.0879 | 1.2 | (1,-1,0) |
| 21.08 | 4.2137 | 26.1 | (0,2,0) |
| 21.09 | 4.2129 | 26.1 | (0,1,-3) |
| 21.09 | 4.2129 | 26.1 | (0,1,3) |
| 24.39 | 3.6489 | 62.1 | (0,2,-2) |
| 24.39 | 3.6489 | 62.1 | (0,2,2) |
| 24.40 | 3.6483 | 61.1 | (0,0,4) |
| 25.32 | 3.5178 | 40.0 | (1,2,0) |
| 25.32 | 3.5169 | 43.7 | (1,1,-3) |
| 25.32 | 3.5169 | 43.7 | (1,1,3) |
| 25.33 | 3.5160 | 40.0 | (1,-1,3) |
| 25.33 | 3.5160 | 40.0 | (1,-1,-3) |
| 25.33 | 3.5160 | 44.3 | (1,-2,0) |
| 27.95 | 3.1925 | 34.0 | (2,0,0) |
| 30.14 | 2.9649 | 1.3 | (1,-1,4) |
| 30.14 | 2.9649 | 1.3 | (1,-1,-4) |
| 30.56 | 2.9254 | 100.0 | (2,1,1) |
| 30.57 | 2.9248 | 99.1 | (2,0,2) |
| 30.57 | 2.9244 | 98.2 | (2,-1,1) |
| 32.46 | 2.7585 | 49.1 | (0,3,-1) |
| 32.46 | 2.7585 | 49.1 | (0,3,1) |
| 32.46 | 2.7581 | 48.1 | (0,2,-4) |
Energy Properties
Formation Energy/atom
-0.78234
eV/atom
Energy/atom
-23.65714
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-23.6571
eV/atom
Volume/atom
23.80
ų
c/a Ratio
2.2855
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.4845
μB
Mag. Ordering
FM
Mag. Sites
10
Magnetization/Volume
0.001890
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Dy · 0.606
Element Family
Lanthanide
Solute Fraction
0.394
Interstitial Fraction
0.394
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.7773
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.4626
J/mol·K
Ω Parameter
25.6215
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
20.263%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3729
smaller = more stable mixing
VEC
7.636
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.441
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7075
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.634
Family
Interstitial Alloy
Matrix Element
Dy · 0.606
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3294986
Reference Citation
The crystal structure and related material properties of Dy20Si12C were obtained from the Materials Project database (MP-ID: mp-3294986, 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_Dy20Si12C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.38506346
_cell_length_b 8.42730505
_cell_length_c 14.59313105
_cell_angle_alpha 90.00006296
_cell_angle_beta 89.99999809
_cell_angle_gamma 89.96867487
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy20Si12C
_chemical_formula_sum 'Dy20 Si12 C1'
_cell_volume 785.23988443
_cell_formula_units_Z 1
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 0.50000003 0.00000011 0.33722988 1.0
Dy Dy1 1 0.50000058 0.50000063 0.82836430 1.0
Dy Dy2 1 0.50000050 0.50000064 0.17163208 1.0
Dy Dy3 1 0.50000008 0.00000006 0.66277530 1.0
Dy Dy4 1 0.00000038 0.50000050 0.16174348 1.0
Dy Dy5 1 0.00000003 0.00000006 0.67099057 1.0
Dy Dy6 1 0.00000012 0.00000029 0.32901854 1.0
Dy Dy7 1 0.00000042 0.50000034 0.83824862 1.0
Dy Dy8 1 0.72455268 0.23505272 0.99999795 1.0
Dy Dy9 1 0.75354077 0.74318632 0.50000379 1.0
Dy Dy10 1 0.75265028 0.37842958 0.37876578 1.0
Dy Dy11 1 0.72740084 0.88212183 0.88254763 1.0
Dy Dy12 1 0.72739753 0.88213012 0.11744052 1.0
Dy Dy13 1 0.75265221 0.37842147 0.62124051 1.0
Dy Dy14 1 0.27544605 0.76494757 0.99999793 1.0
Dy Dy15 1 0.24645876 0.25681350 0.50000386 1.0
Dy Dy16 1 0.27260279 0.11787068 0.11744081 1.0
Dy Dy17 1 0.24734764 0.62157850 0.62124047 1.0
Dy Dy18 1 0.24734943 0.62157039 0.37876582 1.0
Dy Dy19 1 0.27259959 0.11787946 0.88254761 1.0
Si Si20 1 0.73574368 0.60112448 0.99999310 1.0
Si Si21 1 0.75791167 0.10545590 0.50000991 1.0
Si Si22 1 0.74371499 0.19918367 0.19957634 1.0
Si Si23 1 0.75399225 0.69707271 0.69662619 1.0
Si Si24 1 0.75399664 0.69707005 0.30338415 1.0
Si Si25 1 0.74372800 0.19918701 0.80041920 1.0
Si Si26 1 0.26425709 0.39887366 0.99999206 1.0
Si Si27 1 0.24208821 0.89454401 0.50000986 1.0
Si Si28 1 0.24600405 0.30293033 0.30338409 1.0
Si Si29 1 0.25627198 0.80081389 0.80041922 1.0
Si Si30 1 0.25628500 0.80081711 0.19957640 1.0
Si Si31 1 0.24600837 0.30292743 0.69662632 1.0
C C32 1 0.50000033 0.99999998 0.99998772 1.0
