Ho4SiPPd28
高熵材料 HEAMP-ID: mp-3293741 · Space group: P4mm (#99)
Basic Information
Formula
Ho4SiPPd28
MP-ID
mp-3293741
Elements
4
Sites
34
Density
11.2483
g/cm³
Volume
546.00
ų
Cell a
8.8431
Å
Cell b
8.8431
Å
Cell c
6.9820
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4mm
Point Group
4mm
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 |
|---|---|---|---|
| 12.68 | 6.9820 | 3.2 | (0,0,1) |
| 14.16 | 6.2530 | 1.5 | (1,1,0) |
| 20.08 | 4.4216 | 1.8 | (2,0,0) |
| 28.55 | 3.1265 | 1.3 | (2,2,0) |
| 32.00 | 2.7965 | 4.6 | (3,1,0) |
| 34.55 | 2.5960 | 71.6 | (3,1,1) |
| 38.66 | 2.3290 | 100.0 | (2,2,2) |
| 38.92 | 2.3140 | 72.1 | (3,2,1) |
| 40.03 | 2.2522 | 92.8 | (3,0,2) |
| 40.06 | 2.2507 | 33.0 | (1,0,3) |
| 40.82 | 2.2108 | 27.8 | (4,0,0) |
| 41.40 | 2.1812 | 21.3 | (1,1,3) |
| 42.91 | 2.1077 | 10.2 | (4,0,1) |
| 43.41 | 2.0844 | 19.1 | (3,3,0) |
| 43.97 | 2.0595 | 25.8 | (2,0,3) |
| 44.17 | 2.0502 | 31.7 | (4,1,1) |
| 45.21 | 2.0058 | 5.7 | (2,1,3) |
| 45.41 | 1.9973 | 3.1 | (3,3,1) |
| 47.81 | 1.9026 | 26.7 | (4,2,1) |
| 48.78 | 1.8669 | 2.5 | (2,2,3) |
| 53.24 | 1.7206 | 2.6 | (4,2,2) |
| 53.44 | 1.7145 | 1.5 | (5,0,1) |
| 54.52 | 1.6831 | 1.2 | (5,1,1) |
| 57.73 | 1.5969 | 7.9 | (2,1,4) |
Energy Properties
Formation Energy/atom
-0.58439
eV/atom
Energy/atom
-23.88421
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-23.8842
eV/atom
Volume/atom
16.06
ų
c/a Ratio
0.7895
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0031
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pd · 0.824
Element Family
4d-TM
Solute Fraction
0.176
Interstitial Fraction
0.059
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.6191
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
5.1472
J/mol·K
Ω Parameter
5.4866
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
9.931%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3133
smaller = more stable mixing
VEC
9.794
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.659
kJ/mol; negative = exothermic mixing
Entropy Norm
0.4466
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293741
Reference Citation
The crystal structure and related material properties of Ho4SiPPd28 were obtained from the Materials Project database (MP-ID: mp-3293741, 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_Ho4SiPPd28
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.84313967
_cell_length_b 8.84313967
_cell_length_c 6.98202976
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho4SiPPd28
_chemical_formula_sum 'Ho4 Si1 P1 Pd28'
_cell_volume 546.00254167
_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 0.50000000 0.00000000 0.93233820 1.0
Ho Ho1 1 0.00000000 0.50000000 0.06882367 1.0
Ho Ho2 1 0.00000000 0.00000000 0.50037060 1.0
Ho Ho3 1 0.50000000 0.50000000 0.50037060 1.0
Si Si4 1 0.00000000 0.50000000 0.55341096 1.0
P P5 1 0.50000000 0.00000000 0.44492651 1.0
Pd Pd6 1 0.33665381 0.83665381 0.61393329 1.0
Pd Pd7 1 0.33665381 0.16334619 0.61393329 1.0
Pd Pd8 1 0.66334619 0.83665381 0.61393329 1.0
Pd Pd9 1 0.66334619 0.16334619 0.61393329 1.0
Pd Pd10 1 0.16572976 0.66572976 0.38494127 1.0
Pd Pd11 1 0.16572976 0.33427024 0.38494127 1.0
Pd Pd12 1 0.83427024 0.66572976 0.38494127 1.0
Pd Pd13 1 0.83427024 0.33427024 0.38494127 1.0
Pd Pd14 1 0.50000000 0.77111185 0.25713949 1.0
Pd Pd15 1 0.50000000 0.22888815 0.25713949 1.0
Pd Pd16 1 0.27111185 0.00000000 0.25713949 1.0
Pd Pd17 1 0.72888815 0.00000000 0.25713949 1.0
Pd Pd18 1 0.00000000 0.73026681 0.74358366 1.0
Pd Pd19 1 0.00000000 0.26973319 0.74358366 1.0
Pd Pd20 1 0.23026681 0.50000000 0.74358366 1.0
Pd Pd21 1 0.76973319 0.50000000 0.74358366 1.0
Pd Pd22 1 0.50000000 0.34728005 0.85324565 1.0
Pd Pd23 1 0.50000000 0.65271995 0.85324565 1.0
Pd Pd24 1 0.84728005 0.00000000 0.85324565 1.0
Pd Pd25 1 0.15271995 0.00000000 0.85324565 1.0
Pd Pd26 1 0.00000000 0.15112821 0.14743659 1.0
Pd Pd27 1 0.00000000 0.84887179 0.14743659 1.0
Pd Pd28 1 0.65112821 0.50000000 0.14743659 1.0
Pd Pd29 1 0.34887179 0.50000000 0.14743659 1.0
Pd Pd30 1 0.24909272 0.74909272 0.99966043 1.0
Pd Pd31 1 0.24909272 0.25090728 0.99966043 1.0
Pd Pd32 1 0.75090728 0.74909272 0.99966043 1.0
Pd Pd33 1 0.75090728 0.25090728 0.99966043 1.0
