Basic Information
Formula
DyYPb4
MP-ID
mp-3250989
Elements
3
Sites
6
Density
10.5399
g/cm³
Volume
170.18
ų
Cell a
8.7306
Å
Cell b
8.7306
Å
Cell c
4.4861
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
150.15
°
Space Group
Amm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oC
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 |
|---|---|---|---|
| 10.49 | 8.4361 | 3.8 | (1,-1,0) |
| 20.44 | 4.3452 | 8.4 | (1,0,0) |
| 21.06 | 4.2180 | 4.4 | (2,-2,0) |
| 25.36 | 3.5122 | 6.1 | (2,-1,0) |
| 28.60 | 3.1211 | 3.3 | (1,0,1) |
| 29.06 | 3.0730 | 8.6 | (2,-2,1) |
| 31.82 | 2.8120 | 44.0 | (3,-3,0) |
| 32.37 | 2.7655 | 100.0 | (2,-1,1) |
| 32.37 | 2.7655 | 100.0 | (1,-2,1) |
| 37.76 | 2.3826 | 7.2 | (3,-3,1) |
| 40.10 | 2.2485 | 29.8 | (1,1,0) |
| 40.20 | 2.2430 | 29.6 | (0,0,2) |
| 42.56 | 2.1244 | 2.4 | (4,-3,0) |
| 42.56 | 2.1244 | 2.4 | (3,-4,0) |
| 45.51 | 1.9931 | 2.4 | (1,0,2) |
| 45.82 | 1.9804 | 1.3 | (2,-2,2) |
| 47.35 | 1.9200 | 2.7 | (4,-3,1) |
| 47.35 | 1.9200 | 2.7 | (3,-4,1) |
| 47.65 | 1.9086 | 1.5 | (4,-4,1) |
| 48.13 | 1.8904 | 1.1 | (2,-1,2) |
| 48.13 | 1.8904 | 1.1 | (1,-2,2) |
| 50.28 | 1.8146 | 2.0 | (3,-1,1) |
| 50.28 | 1.8146 | 2.0 | (1,-3,1) |
| 52.08 | 1.7561 | 11.3 | (4,-2,0) |
Energy Properties
Formation Energy/atom
-0.49851
eV/atom
Energy/atom
-46.73783
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-46.7378
eV/atom
Volume/atom
28.36
ų
c/a Ratio
0.5138
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0001
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
Pb · 0.667
Element Family
PostTransition-Noble
Solute Fraction
0.333
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8676
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.2129
J/mol·K
Ω Parameter
0.6260
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
1.060%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5233
smaller = more stable mixing
VEC
4.833
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-11.295
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7897
SS Former
1
Phase Tendency
SS
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3250989
Reference Citation
The crystal structure and related material properties of DyYPb4 were obtained from the Materials Project database (MP-ID: mp-3250989, 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_DyYPb4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.73058674
_cell_length_b 8.73058546
_cell_length_c 4.48604646
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 150.15186904
_symmetry_Int_Tables_number 1
_chemical_formula_structural DyYPb4
_chemical_formula_sum 'Dy1 Y1 Pb4'
_cell_volume 170.18473532
_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
Dy Dy0 1 0.09645739 0.90354261 0.25000000 1.0
Y Y1 1 0.90339244 0.09660756 0.75000000 1.0
Pb Pb2 1 0.56659970 0.43340030 0.75000000 1.0
Pb Pb3 1 0.43452135 0.56547865 0.25000000 1.0
Pb Pb4 1 0.25152879 0.74847121 0.75000000 1.0
Pb Pb5 1 0.74750033 0.25249967 0.25000000 1.0
