Ho2P6Pd20Pb
High-Entropy Materials HEAMP-ID: mp-3292840 · Space group: F-43m (#216)
Basic Information
Formula
Ho2P6Pd20Pb
MP-ID
mp-3292840
Elements
4
Sites
29
Density
10.4433
g/cm³
Volume
453.37
ų
Cell a
8.6231
Å
Cell b
8.6231
Å
Cell c
8.6232
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
F-43m
Point Group
-43m
Crystal System
Cubic
Bravais Lattice
cF
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 |
|---|---|---|---|
| 12.57 | 7.0409 | 1.9 | (1,1,1) |
| 12.57 | 7.0407 | 1.9 | (0,0,1) |
| 12.57 | 7.0405 | 1.9 | (1,0,0) |
| 12.57 | 7.0405 | 1.9 | (0,1,0) |
| 14.53 | 6.0974 | 1.9 | (1,1,0) |
| 14.53 | 6.0974 | 1.9 | (0,1,1) |
| 14.53 | 6.0974 | 1.9 | (1,0,1) |
| 20.60 | 4.3116 | 1.9 | (1,1,2) |
| 20.60 | 4.3115 | 1.9 | (2,1,1) |
| 20.60 | 4.3115 | 1.9 | (1,2,1) |
| 20.60 | 4.3114 | 1.9 | (1,0,-1) |
| 20.60 | 4.3114 | 1.9 | (0,1,-1) |
| 20.60 | 4.3114 | 1.9 | (1,-1,0) |
| 24.21 | 3.6769 | 2.0 | (1,2,2) |
| 24.21 | 3.6769 | 2.0 | (2,1,2) |
| 24.21 | 3.6769 | 2.0 | (2,2,1) |
| 24.21 | 3.6769 | 2.1 | (0,1,2) |
| 24.21 | 3.6769 | 2.1 | (1,0,2) |
| 24.21 | 3.6768 | 2.1 | (2,1,0) |
| 24.21 | 3.6768 | 2.1 | (1,2,0) |
| 24.21 | 3.6768 | 2.0 | (1,1,-1) |
| 24.21 | 3.6768 | 4.1 | (2,0,1) |
| 24.21 | 3.6768 | 2.1 | (1,-1,-1) |
| 24.21 | 3.6768 | 2.1 | (1,-1,1) |
Energy Properties
Formation Energy/atom
-0.67097
eV/atom
Energy/atom
-22.57681
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-22.5768
eV/atom
Volume/atom
15.63
ų
c/a Ratio
1.0000
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
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pd · 0.690
Element Family
4d-TM
Solute Fraction
0.310
Interstitial Fraction
0.207
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8828
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.3393
J/mol·K
Ω Parameter
27.9981
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.743%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2477
smaller = more stable mixing
VEC
8.828
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.384
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6368
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3292840
Reference Citation
The crystal structure and related material properties of Ho2P6Pd20Pb were obtained from the Materials Project database (MP-ID: mp-3292840, 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_Ho2P6Pd20Pb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.62307389
_cell_length_b 8.62306647
_cell_length_c 8.62321091
_cell_angle_alpha 59.99786706
_cell_angle_beta 59.99798328
_cell_angle_gamma 59.99720327
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho2P6Pd20Pb
_chemical_formula_sum 'Ho2 P6 Pd20 Pb1'
_cell_volume 453.37237238
_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
Ho Ho0 1 0.74999016 0.74998401 0.75000872 1.0
Ho Ho1 1 0.99999774 0.99999842 0.00000425 1.0
P P2 1 0.73666073 0.26335184 0.26335540 1.0
P P3 1 0.26336271 0.73664021 0.73662215 1.0
P P4 1 0.26335537 0.73665892 0.26336015 1.0
P P5 1 0.73664081 0.26336099 0.73662743 1.0
P P6 1 0.26334154 0.26333981 0.73666648 1.0
P P7 1 0.73662561 0.73663173 0.26336628 1.0
Pd Pd8 1 0.38443771 0.38443644 0.38444598 1.0
Pd Pd9 1 0.61553262 0.61553663 0.61553656 1.0
Pd Pd10 1 0.38441906 0.38442178 0.84672989 1.0
Pd Pd11 1 0.38442009 0.84674529 0.38441737 1.0
Pd Pd12 1 0.61553501 0.61554127 0.15337620 1.0
Pd Pd13 1 0.61554511 0.15336267 0.61554330 1.0
Pd Pd14 1 0.84674557 0.38441022 0.38442326 1.0
Pd Pd15 1 0.15336438 0.61554563 0.61554091 1.0
Pd Pd16 1 0.34830680 0.99655602 0.99657303 1.0
Pd Pd17 1 0.65854924 0.99656735 0.99656728 1.0
Pd Pd18 1 0.99655989 0.34829781 0.65856323 1.0
Pd Pd19 1 0.99656784 0.65855051 0.34829451 1.0
Pd Pd20 1 0.99656116 0.34830253 0.99657345 1.0
Pd Pd21 1 0.65855234 0.99656598 0.34829425 1.0
Pd Pd22 1 0.99656706 0.65854857 0.99656873 1.0
Pd Pd23 1 0.34829755 0.99655680 0.65856080 1.0
Pd Pd24 1 0.99656435 0.99655759 0.34831894 1.0
Pd Pd25 1 0.99656623 0.99656363 0.65854765 1.0
Pd Pd26 1 0.65855163 0.34828154 0.99657502 1.0
Pd Pd27 1 0.34827561 0.65854794 0.99658144 1.0
Pb Pb28 1 0.25010509 0.25013887 0.24995735 1.0
