Yb3Pr16DyGa12
High-Entropy Materials HEAMP-ID: mp-3295164 · Space group: P4 (#75)
Basic Information
Formula
Yb3Pr16DyGa12
MP-ID
mp-3295164
Elements
4
Sites
32
Density
6.9110
g/cm³
Volume
906.51
ų
Cell a
7.8758
Å
Cell b
7.8758
Å
Cell c
14.6145
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4
Point Group
4
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 |
|---|---|---|---|
| 12.11 | 7.3072 | 3.5 | (0,0,2) |
| 20.05 | 4.4293 | 1.1 | (1,1,2) |
| 22.58 | 3.9379 | 1.3 | (2,0,0) |
| 24.36 | 3.6536 | 1.2 | (0,0,4) |
| 25.70 | 3.4666 | 14.2 | (2,0,2) |
| 26.02 | 3.4241 | 15.6 | (2,1,1) |
| 28.12 | 3.1728 | 2.0 | (2,1,2) |
| 29.23 | 3.0549 | 15.9 | (1,1,4) |
| 31.34 | 2.8543 | 100.0 | (2,1,3) |
| 32.15 | 2.7845 | 19.1 | (2,2,0) |
| 33.46 | 2.6784 | 50.6 | (2,0,4) |
| 36.06 | 2.4906 | 46.7 | (3,1,0) |
| 36.90 | 2.4358 | 14.3 | (0,0,6) |
| 38.18 | 2.3574 | 1.9 | (3,1,2) |
| 38.69 | 2.3270 | 1.5 | (1,0,6) |
| 40.09 | 2.2493 | 4.1 | (2,1,5) |
| 40.42 | 2.2316 | 1.0 | (1,1,6) |
| 41.81 | 2.1604 | 5.1 | (3,2,1) |
| 43.70 | 2.0715 | 2.1 | (2,0,6) |
| 44.00 | 2.0579 | 1.0 | (3,1,4) |
| 45.26 | 2.0034 | 1.1 | (2,1,6) |
| 48.04 | 1.8941 | 12.4 | (4,1,1) |
| 49.08 | 1.8563 | 3.9 | (3,3,0) |
| 49.73 | 1.8333 | 2.8 | (2,2,6) |
Energy Properties
Formation Energy/atom
-0.54274
eV/atom
Energy/atom
-23.95982
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-23.9598
eV/atom
Volume/atom
28.33
ų
c/a Ratio
1.8556
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
6.2153
μB
Mag. Ordering
FM
Mag. Sites
16
Magnetization/Volume
0.006860
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pr · 0.500
Element Family
Lanthanide
Solute Fraction
0.500
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0446
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6849
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
14.213%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3297
smaller = more stable mixing
VEC
4.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7535
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295164
Reference Citation
The crystal structure and related material properties of Yb3Pr16DyGa12 were obtained from the Materials Project database (MP-ID: mp-3295164, 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_Yb3Pr16DyGa12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.87579542
_cell_length_b 7.87579542
_cell_length_c 14.61448413
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb3Pr16DyGa12
_chemical_formula_sum 'Yb3 Pr16 Dy1 Ga12'
_cell_volume 906.50946518
_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 0.00000000 0.50000000 0.24129014 1.0
Yb Yb1 1 0.50000000 0.00000000 0.25935348 1.0
Yb Yb2 1 0.50000000 0.00000000 0.76491035 1.0
Pr Pr3 1 0.81835518 0.83418413 0.60261630 1.0
Pr Pr4 1 0.17861991 0.82956990 0.10326750 1.0
Pr Pr5 1 0.17028918 0.82095979 0.39763758 1.0
Pr Pr6 1 0.82971082 0.17904021 0.39763758 1.0
Pr Pr7 1 0.67904021 0.67028918 0.39763758 1.0
Pr Pr8 1 0.66581587 0.31835518 0.60261630 1.0
Pr Pr9 1 0.33418413 0.68164482 0.60261630 1.0
Pr Pr10 1 0.67043010 0.67861991 0.10326750 1.0
Pr Pr11 1 0.68163615 0.33061515 0.89663157 1.0
Pr Pr12 1 0.83061515 0.81836385 0.89663157 1.0
Pr Pr13 1 0.32095979 0.32971082 0.39763758 1.0
Pr Pr14 1 0.18164482 0.16581587 0.60261630 1.0
Pr Pr15 1 0.82138009 0.17043010 0.10326750 1.0
Pr Pr16 1 0.31836385 0.66938485 0.89663157 1.0
Pr Pr17 1 0.32956990 0.32138009 0.10326750 1.0
Pr Pr18 1 0.16938485 0.18163615 0.89663157 1.0
Dy Dy19 1 0.00000000 0.50000000 0.72761809 1.0
Ga Ga20 1 0.61557533 0.38479459 0.25064780 1.0
Ga Ga21 1 0.11226787 0.87860997 0.75005951 1.0
Ga Ga22 1 0.37860997 0.38773213 0.75005951 1.0
Ga Ga23 1 0.38442467 0.61520541 0.25064780 1.0
Ga Ga24 1 0.88479459 0.88442467 0.25064780 1.0
Ga Ga25 1 0.62139003 0.61226787 0.75005951 1.0
Ga Ga26 1 0.00000000 0.50000000 0.50910085 1.0
Ga Ga27 1 0.88773213 0.12139003 0.75005951 1.0
Ga Ga28 1 0.50000000 0.00000000 0.49305356 1.0
Ga Ga29 1 0.50000000 0.00000000 0.99617178 1.0
Ga Ga30 1 0.11520541 0.11557533 0.25064780 1.0
Ga Ga31 1 0.00000000 0.50000000 0.00506071 1.0
