Yb3DyYSi4
高熵材料 HEAMP-ID: mp-3293259 · Space group: P2_12_12_1 (#19)
Basic Information
Formula
Yb3DyYSi4
MP-ID
mp-3293259
Elements
4
Sites
36
Density
6.7848
g/cm³
Volume
864.31
ų
Cell a
7.3885
Å
Cell b
7.7836
Å
Cell c
15.0290
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2_12_12_1
Point Group
222
Crystal System
Orthorhombic
Bravais Lattice
oP
Stability
No
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 |
|---|---|---|---|
| 11.78 | 7.5145 | 3.5 | (0,0,2) |
| 12.81 | 6.9117 | 3.6 | (0,1,1) |
| 13.35 | 6.6306 | 4.1 | (1,0,1) |
| 16.40 | 5.4062 | 1.2 | (0,1,2) |
| 16.54 | 5.3587 | 1.2 | (1,1,0) |
| 17.57 | 5.0475 | 8.6 | (1,1,1) |
| 20.35 | 4.3630 | 17.2 | (1,1,2) |
| 21.09 | 4.2126 | 7.7 | (0,1,3) |
| 21.43 | 4.1464 | 1.2 | (1,0,3) |
| 22.85 | 3.8918 | 7.5 | (0,2,0) |
| 23.68 | 3.7573 | 17.0 | (0,0,4) |
| 24.09 | 3.6943 | 1.9 | (2,0,0) |
| 24.32 | 3.6596 | 18.1 | (1,1,3) |
| 25.78 | 3.4558 | 20.6 | (0,2,2) |
| 25.87 | 3.4433 | 21.6 | (1,2,0) |
| 26.56 | 3.3564 | 17.1 | (1,2,1) |
| 26.71 | 3.3374 | 1.3 | (2,1,0) |
| 26.89 | 3.3153 | 7.4 | (2,0,2) |
| 27.37 | 3.2581 | 42.5 | (2,1,1) |
| 29.03 | 3.0764 | 16.7 | (1,1,4) |
| 29.28 | 3.0501 | 2.4 | (2,1,2) |
| 30.06 | 2.9733 | 45.6 | (2,0,3) |
| 31.53 | 2.8377 | 68.7 | (1,2,3) |
| 31.92 | 2.8040 | 8.2 | (0,1,5) |
Energy Properties
Formation Energy/atom
-0.74880
eV/atom
Energy/atom
-22.63531
eV/atom
Energy above Hull
0.1058
eV/atom
Uncorrected Energy
-22.6353
eV/atom
Volume/atom
24.01
ų
c/a Ratio
2.0341
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
6.2950
μB
Mag. Ordering
FM
Mag. Sites
16
Magnetization/Volume
0.007280
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Si · 0.444
Element Family
Metalloid-Nonmetal
Solute Fraction
0.556
Interstitial Fraction
0.444
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
1.8469
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
19.599%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3762
smaller = more stable mixing
VEC
7.889
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-8.214
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8764
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293259
Reference Citation
The crystal structure and related material properties of Yb3DyYSi4 were obtained from the Materials Project database (MP-ID: mp-3293259, 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_Yb3DyYSi4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.38853046
_cell_length_b 7.78362481
_cell_length_c 15.02899527
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb3DyYSi4
_chemical_formula_sum 'Yb12 Dy4 Y4 Si16'
_cell_volume 864.31074016
_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
Yb Yb0 1 0.97141163 0.81405706 0.40276064 1.0
Yb Yb1 1 0.47141163 0.68594294 0.09723936 1.0
Yb Yb2 1 0.52858837 0.31405706 0.59723936 1.0
Yb Yb3 1 0.02858837 0.18594294 0.90276064 1.0
Yb Yb4 1 0.02902690 0.18604281 0.59740396 1.0
Yb Yb5 1 0.52902690 0.31395719 0.90259604 1.0
Yb Yb6 1 0.47097310 0.68604281 0.40259604 1.0
Yb Yb7 1 0.97097310 0.81395719 0.09740396 1.0
Yb Yb8 1 0.35398073 0.02071592 0.75001553 1.0
Yb Yb9 1 0.85398073 0.47928408 0.74998447 1.0
Yb Yb10 1 0.14601927 0.52071592 0.24998447 1.0
Yb Yb11 1 0.64601927 0.97928408 0.25001553 1.0
Dy Dy12 1 0.31426275 0.17691584 0.37832614 1.0
Dy Dy13 1 0.81426275 0.32308416 0.12167386 1.0
Dy Dy14 1 0.18573725 0.67691584 0.62167386 1.0
Dy Dy15 1 0.68573725 0.82308416 0.87832614 1.0
Y Y16 1 0.31404990 0.17673957 0.12138887 1.0
Y Y17 1 0.81404990 0.32326043 0.37861113 1.0
Y Y18 1 0.18595010 0.67673957 0.87861113 1.0
Y Y19 1 0.68595010 0.82326043 0.62138887 1.0
Si Si20 1 0.85887501 0.53163740 0.53869469 1.0
Si Si21 1 0.35887501 0.96836260 0.96130531 1.0
Si Si22 1 0.64112499 0.03163740 0.46130531 1.0
Si Si23 1 0.14112499 0.46836260 0.03869469 1.0
Si Si24 1 0.14230327 0.46795249 0.46166049 1.0
Si Si25 1 0.64230327 0.03204751 0.03833951 1.0
Si Si26 1 0.35769673 0.96795249 0.53833951 1.0
Si Si27 1 0.85769673 0.53204751 0.96166049 1.0
Si Si28 1 0.97823691 0.88681788 0.74982339 1.0
Si Si29 1 0.47823691 0.61318212 0.75017661 1.0
Si Si30 1 0.52176309 0.38681788 0.25017661 1.0
Si Si31 1 0.02176309 0.11318212 0.24982339 1.0
Si Si32 1 0.25006022 0.39318720 0.74970154 1.0
Si Si33 1 0.75006022 0.10681280 0.75029846 1.0
Si Si34 1 0.24993978 0.89318720 0.25029846 1.0
Si Si35 1 0.74993978 0.60681280 0.24970154 1.0
