Dy2Sc3GaSi3
High-Entropy Materials HEAMP-ID: mp-3293455 · Space group: P1 (#1)
Basic Information
Formula
Dy2Sc3GaSi3
MP-ID
mp-3293455
Elements
4
Sites
36
Density
5.4750
g/cm³
Volume
744.70
ų
Cell a
7.1241
Å
Cell b
7.4061
Å
Cell c
14.1145
Å
α Angle
90.04
°
β Angle
89.95
°
γ Angle
90.10
°
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 |
|---|---|---|---|
| 6.26 | 14.1145 | 10.6 | (0,0,1) |
| 11.95 | 7.4061 | 3.1 | (0,1,0) |
| 12.54 | 7.0572 | 54.5 | (0,0,2) |
| 13.50 | 6.5598 | 72.6 | (0,1,-1) |
| 13.51 | 6.5564 | 70.2 | (0,1,1) |
| 13.92 | 6.3621 | 1.8 | (1,0,1) |
| 13.93 | 6.3576 | 1.8 | (1,0,-1) |
| 17.26 | 5.1388 | 17.4 | (1,-1,0) |
| 17.29 | 5.1298 | 13.2 | (1,1,0) |
| 17.35 | 5.1107 | 1.1 | (0,1,-2) |
| 17.36 | 5.1075 | 1.9 | (0,1,2) |
| 18.38 | 4.8270 | 2.5 | (1,-1,-1) |
| 18.40 | 4.8210 | 2.0 | (1,1,-1) |
| 18.86 | 4.7048 | 1.0 | (0,0,3) |
| 21.38 | 4.1563 | 1.4 | (1,-1,2) |
| 21.42 | 4.1491 | 1.0 | (1,1,-2) |
| 22.38 | 3.9724 | 84.5 | (0,1,-3) |
| 22.39 | 3.9701 | 85.0 | (0,1,3) |
| 24.03 | 3.7031 | 20.1 | (0,2,0) |
| 24.86 | 3.5813 | 1.5 | (0,2,1) |
| 25.00 | 3.5620 | 68.7 | (2,0,0) |
| 25.24 | 3.5286 | 53.8 | (0,0,4) |
| 25.69 | 3.4682 | 2.7 | (1,-1,-3) |
| 25.70 | 3.4670 | 2.0 | (1,1,-3) |
Energy Properties
Formation Energy/atom
-0.85438
eV/atom
Energy/atom
-15.95696
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-15.9570
eV/atom
Volume/atom
20.69
ų
c/a Ratio
1.9812
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.5000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000670
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sc · 0.333
Element Family
3d-TM
Solute Fraction
0.667
Interstitial Fraction
0.333
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3108
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.8979
J/mol·K
Ω Parameter
0.7150
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.185%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2907
smaller = more stable mixing
VEC
4.889
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-23.991
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9455
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293455
Reference Citation
The crystal structure and related material properties of Dy2Sc3GaSi3 were obtained from the Materials Project database (MP-ID: mp-3293455, 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_Dy2Sc3GaSi3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.12409787
_cell_length_b 7.40610422
_cell_length_c 14.11446583
_cell_angle_alpha 90.03691321
_cell_angle_beta 89.94924006
_cell_angle_gamma 90.10014823
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy2Sc3GaSi3
_chemical_formula_sum 'Dy8 Sc12 Ga4 Si12'
_cell_volume 744.70319954
_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 0.01232550 0.17512853 0.09706953 1.0
Dy Dy1 1 0.98863055 0.82493721 0.90208960 1.0
Dy Dy2 1 0.48730120 0.67763523 0.90137315 1.0
Dy Dy3 1 0.98848242 0.82608264 0.60066159 1.0
Dy Dy4 1 0.51149251 0.32033629 0.09714988 1.0
Dy Dy5 1 0.01034905 0.17640096 0.40038901 1.0
Dy Dy6 1 0.51121029 0.32323047 0.39977610 1.0
Dy Dy7 1 0.48955203 0.67671629 0.60090115 1.0
Sc Sc8 1 0.16326458 0.50134399 0.75126326 1.0
Sc Sc9 1 0.83685807 0.49809830 0.24978073 1.0
Sc Sc10 1 0.33580096 0.00209511 0.24846189 1.0
Sc Sc11 1 0.66427127 0.99815187 0.75023771 1.0
Sc Sc12 1 0.33156957 0.17489223 0.62753455 1.0
Sc Sc13 1 0.66939779 0.82575521 0.37345233 1.0
Sc Sc14 1 0.17051210 0.67274535 0.37324189 1.0
Sc Sc15 1 0.66966391 0.82576449 0.12512601 1.0
Sc Sc16 1 0.82946720 0.32572457 0.62663474 1.0
Sc Sc17 1 0.33032757 0.17594355 0.87493047 1.0
Sc Sc18 1 0.82811961 0.32392175 0.87481617 1.0
Sc Sc19 1 0.17238199 0.67546137 0.12459104 1.0
Ga Ga20 1 0.16054532 0.46189014 0.53999738 1.0
Ga Ga21 1 0.83996396 0.53794243 0.46126270 1.0
Ga Ga22 1 0.34051020 0.96247122 0.46132297 1.0
Ga Ga23 1 0.84088418 0.53779601 0.03876830 1.0
Si Si24 1 0.03400641 0.11614349 0.75150836 1.0
Si Si25 1 0.96637624 0.88445562 0.24934611 1.0
Si Si26 1 0.46678434 0.61411280 0.24776029 1.0
Si Si27 1 0.53407491 0.38545322 0.75154010 1.0
Si Si28 1 0.28597739 0.87250246 0.75162920 1.0
Si Si29 1 0.71474332 0.12728659 0.24829037 1.0
Si Si30 1 0.21402976 0.37174395 0.24816049 1.0
Si Si31 1 0.78684527 0.62868913 0.75181331 1.0
Si Si32 1 0.65661319 0.03545580 0.53953365 1.0
Si Si33 1 0.15698065 0.46409426 0.96076860 1.0
Si Si34 1 0.65730969 0.03506590 0.96104287 1.0
Si Si35 1 0.34337600 0.96452855 0.03777649 1.0
