Dy4HoPPb3
高熵材料 HEAMP-ID: mp-3294023 · Space group: P-31m (#162)
Basic Information
Formula
Dy4HoPPb3
MP-ID
mp-3294023
Elements
4
Sites
18
Density
10.0201
g/cm³
Volume
486.39
ų
Cell a
9.0650
Å
Cell b
9.0650
Å
Cell c
6.8347
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-31m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hP
Stability
Yes
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 11.27 | 7.8505 | 1.5 | (1,-1,0,0) |
| 11.27 | 7.8505 | 3.0 | (1,0,-1,0) |
| 23.55 | 3.7774 | 2.5 | (1,-2,1,1) |
| 23.55 | 3.7774 | 5.0 | (2,-1,-1,1) |
| 26.08 | 3.4173 | 28.7 | (0,0,0,2) |
| 28.49 | 3.1334 | 9.1 | (1,0,-1,2) |
| 30.12 | 2.9672 | 23.2 | (3,-1,-2,0) |
| 30.12 | 2.9672 | 4.6 | (2,1,-3,0) |
| 32.82 | 2.7287 | 100.0 | (2,-1,-1,2) |
| 32.91 | 2.7218 | 43.7 | (2,-3,1,1) |
| 32.91 | 2.7218 | 87.4 | (3,-1,-2,1) |
| 34.27 | 2.6168 | 30.4 | (3,-3,0,0) |
| 34.27 | 2.6168 | 15.2 | (3,0,-3,0) |
| 34.81 | 2.5774 | 14.6 | (2,0,-2,2) |
| 40.25 | 2.2405 | 1.2 | (3,-1,-2,2) |
| 41.47 | 2.1773 | 1.2 | (3,-4,1,0) |
| 41.47 | 2.1773 | 3.6 | (4,-3,-1,0) |
| 41.47 | 2.1773 | 2.4 | (4,-1,-3,0) |
| 42.00 | 2.1511 | 8.2 | (4,-2,-2,1) |
| 42.00 | 2.1511 | 4.1 | (2,2,-4,1) |
| 43.63 | 2.0746 | 12.1 | (4,-3,-1,1) |
| 43.63 | 2.0746 | 12.1 | (4,-1,-3,1) |
| 44.51 | 2.0356 | 1.0 | (2,-1,-1,3) |
| 48.18 | 1.8887 | 6.1 | (2,-4,2,2) |
Energy Properties
Formation Energy/atom
-1.00887
eV/atom
Energy/atom
-38.63843
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-38.6384
eV/atom
Volume/atom
27.02
ų
c/a Ratio
0.7540
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0002
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Dy · 0.444
Element Family
Lanthanide
Solute Fraction
0.556
Interstitial Fraction
0.111
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
2.8978
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.175%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5347
smaller = more stable mixing
VEC
7.556
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-4.095
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-3294023
Reference Citation
The crystal structure and related material properties of Dy4HoPPb3 were obtained from the Materials Project database (MP-ID: mp-3294023, 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_Dy4HoPPb3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.06500308
_cell_length_b 9.06500472
_cell_length_c 6.83467848
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001177
_symmetry_Int_Tables_number 1
_chemical_formula_structural Dy4HoPPb3
_chemical_formula_sum 'Dy8 Ho2 P2 Pb6'
_cell_volume 486.39002514
_cell_formula_units_Z 2
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 0.76303137 0.76303137 0.74974758 1.0
Dy Dy1 1 0.23696863 1.00000000 0.74974758 1.0
Dy Dy2 1 1.00000000 0.23696863 0.74974758 1.0
Dy Dy3 1 0.23696863 0.23696863 0.25025242 1.0
Dy Dy4 1 0.76303137 0.00000000 0.25025242 1.0
Dy Dy5 1 0.00000000 0.76303137 0.25025242 1.0
Dy Dy6 1 0.66666700 0.33333300 0.00000000 1.0
Dy Dy7 1 0.33333300 0.66666700 0.00000000 1.0
Ho Ho8 1 0.33333300 0.66666700 0.50000000 1.0
Ho Ho9 1 0.66666700 0.33333300 0.50000000 1.0
P P10 1 0.00000000 0.00000000 0.00000000 1.0
P P11 1 0.00000000 0.00000000 0.50000000 1.0
Pb Pb12 1 0.40093626 0.40093626 0.74917611 1.0
Pb Pb13 1 0.59906374 1.00000000 0.74917611 1.0
Pb Pb14 1 1.00000000 0.59906374 0.74917611 1.0
Pb Pb15 1 0.59906374 0.59906374 0.25082389 1.0
Pb Pb16 1 0.40093626 0.00000000 0.25082389 1.0
Pb Pb17 1 0.00000000 0.40093626 0.25082389 1.0
