Yb9Pr8Dy3Si16
高熵材料 HEAMP-ID: mp-3293248 · Space group: P1 (#1)
Basic Information
Formula
Yb9Pr8Dy3Si16
MP-ID
mp-3293248
Elements
4
Sites
36
Density
6.7364
g/cm³
Volume
892.70
ų
Cell a
7.4990
Å
Cell b
7.9020
Å
Cell c
15.0650
Å
α Angle
89.97
°
β Angle
90.05
°
γ Angle
89.98
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
aP
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 |
|---|---|---|---|
| 11.75 | 7.5325 | 20.2 | (0,0,2) |
| 12.65 | 6.9995 | 8.4 | (0,1,1) |
| 12.65 | 6.9962 | 8.8 | (0,1,-1) |
| 16.29 | 5.4405 | 7.5 | (1,1,0) |
| 16.30 | 5.4385 | 6.7 | (1,-1,0) |
| 17.33 | 5.1174 | 2.8 | (1,1,-1) |
| 17.33 | 5.1170 | 2.4 | (1,-1,-1) |
| 17.33 | 5.1167 | 2.2 | (1,1,1) |
| 17.34 | 5.1138 | 2.4 | (1,-1,1) |
| 20.13 | 4.4114 | 6.3 | (1,-1,-2) |
| 20.13 | 4.4108 | 5.8 | (1,1,-2) |
| 20.14 | 4.4100 | 6.0 | (1,1,2) |
| 20.15 | 4.4073 | 5.9 | (1,-1,2) |
| 22.50 | 3.9510 | 22.7 | (0,2,0) |
| 23.62 | 3.7662 | 59.0 | (0,0,4) |
| 24.11 | 3.6913 | 15.1 | (1,-1,-3) |
| 24.12 | 3.6904 | 16.0 | (1,1,-3) |
| 24.12 | 3.6897 | 14.3 | (1,1,3) |
| 24.13 | 3.6876 | 14.9 | (1,-1,3) |
| 24.46 | 3.6392 | 1.6 | (2,0,-1) |
| 24.47 | 3.6378 | 1.4 | (2,0,1) |
| 25.45 | 3.4997 | 22.5 | (0,2,2) |
| 25.46 | 3.4981 | 21.8 | (0,2,-2) |
| 25.48 | 3.4960 | 28.3 | (1,2,0) |
Energy Properties
Formation Energy/atom
-0.80779
eV/atom
Energy/atom
-23.03895
eV/atom
Energy above Hull
0.0103
eV/atom
Uncorrected Energy
-23.0390
eV/atom
Volume/atom
24.80
ų
c/a Ratio
2.0089
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
7.5371
μB
Mag. Ordering
FM
Mag. Sites
20
Magnetization/Volume
0.008440
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
1.2483
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.3784
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
20.485%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3838
smaller = more stable mixing
VEC
6.778
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9005
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293248
Reference Citation
The crystal structure and related material properties of Yb9Pr8Dy3Si16 were obtained from the Materials Project database (MP-ID: mp-3293248, 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_Yb9Pr8Dy3Si16
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.49895002
_cell_length_b 7.90204446
_cell_length_c 15.06496705
_cell_angle_alpha 89.96724149
_cell_angle_beta 90.04725909
_cell_angle_gamma 89.97926562
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb9Pr8Dy3Si16
_chemical_formula_sum 'Yb9 Pr8 Dy3 Si16'
_cell_volume 892.70479413
_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
Yb Yb0 1 0.64163549 0.00251491 0.24872852 1.0
Yb Yb1 1 0.14852653 0.49725795 0.24823575 1.0
Yb Yb2 1 0.85294714 0.49855628 0.74989420 1.0
Yb Yb3 1 0.35313055 0.00045204 0.75004474 1.0
Yb Yb4 1 0.68135865 0.81895636 0.87789767 1.0
Yb Yb5 1 0.18195052 0.68014556 0.62085114 1.0
Yb Yb6 1 0.81959348 0.31986797 0.12156293 1.0
Yb Yb7 1 0.31888353 0.18103889 0.37938528 1.0
Yb Yb8 1 0.31763188 0.17953080 0.12296800 1.0
Pr Pr9 1 0.97174647 0.81561012 0.09917592 1.0
Pr Pr10 1 0.47116891 0.68583188 0.40156722 1.0
Pr Pr11 1 0.52779683 0.31401909 0.90131685 1.0
Pr Pr12 1 0.02890781 0.18527257 0.59975508 1.0
Pr Pr13 1 0.02959539 0.18607025 0.89795425 1.0
Pr Pr14 1 0.52994766 0.31387645 0.60156736 1.0
Pr Pr15 1 0.47121686 0.68670048 0.10101357 1.0
Pr Pr16 1 0.97014579 0.81398227 0.39978593 1.0
Dy Dy17 1 0.82118289 0.31767717 0.37608480 1.0
Dy Dy18 1 0.18134952 0.68080594 0.87583922 1.0
Dy Dy19 1 0.68147711 0.81908864 0.62389961 1.0
Si Si20 1 0.75793098 0.62080158 0.25184181 1.0
Si Si21 1 0.25426688 0.87722285 0.25112221 1.0
Si Si22 1 0.74304760 0.11872991 0.74882638 1.0
Si Si23 1 0.24250388 0.38060175 0.75068941 1.0
Si Si24 1 0.02648219 0.09785362 0.25177261 1.0
Si Si25 1 0.53349957 0.40262731 0.25368804 1.0
Si Si26 1 0.46997523 0.60121630 0.75123817 1.0
Si Si27 1 0.97009734 0.89881675 0.74819326 1.0
Si Si28 1 0.86426780 0.52944146 0.96010669 1.0
Si Si29 1 0.36594941 0.97180686 0.53985638 1.0
Si Si30 1 0.63836604 0.02815902 0.03775839 1.0
Si Si31 1 0.13421189 0.47088520 0.46051557 1.0
Si Si32 1 0.14715092 0.47331614 0.03484195 1.0
Si Si33 1 0.65058925 0.03287985 0.46503253 1.0
Si Si34 1 0.35265707 0.96620310 0.96179387 1.0
Si Si35 1 0.84880996 0.53218468 0.53519269 1.0
