Ho5Sc3(P3Ir4)4
High-Entropy Materials HEAMP-ID: mp-3295094 · Space group: P-62m (#189)
Basic Information
Formula
Ho5Sc3(P3Ir4)4
MP-ID
mp-3295094
Elements
4
Sites
36
Density
13.1255
g/cm³
Volume
557.50
ų
Cell a
12.7841
Å
Cell b
12.7841
Å
Cell c
3.9389
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-62m
Point Group
-6m2
Crystal System
Hexagonal
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 |
|---|---|---|---|
| 16.01 | 5.5357 | 6.2 | (2,0,-2,0) |
| 21.23 | 4.1846 | 2.7 | (2,-3,1,0) |
| 21.23 | 4.1846 | 5.4 | (3,-1,-2,0) |
| 22.57 | 3.9389 | 1.1 | (0,0,0,1) |
| 26.58 | 3.3533 | 3.2 | (2,-1,-1,1) |
| 27.80 | 3.2094 | 3.8 | (2,0,-2,1) |
| 27.92 | 3.1960 | 18.8 | (4,-2,-2,0) |
| 29.08 | 3.0706 | 1.6 | (4,-3,-1,0) |
| 29.08 | 3.0706 | 1.6 | (4,-1,-3,0) |
| 31.18 | 2.8681 | 16.4 | (3,-1,-2,1) |
| 33.27 | 2.6931 | 1.6 | (3,0,-3,1) |
| 35.34 | 2.5399 | 3.9 | (5,-2,-3,0) |
| 36.19 | 2.4818 | 100.0 | (4,-2,-2,1) |
| 37.12 | 2.4217 | 8.8 | (4,-1,-3,1) |
| 37.22 | 2.4160 | 6.4 | (5,-4,-1,0) |
| 37.22 | 2.4160 | 3.2 | (5,-1,-4,0) |
| 39.80 | 2.2646 | 4.2 | (4,0,-4,1) |
| 40.75 | 2.2143 | 4.0 | (5,0,-5,0) |
| 42.42 | 2.1307 | 2.3 | (6,-3,-3,0) |
| 43.24 | 2.0923 | 4.6 | (6,-2,-4,0) |
| 43.97 | 2.0594 | 4.4 | (5,-1,-4,1) |
| 45.62 | 1.9885 | 4.1 | (6,-5,-1,0) |
| 45.62 | 1.9885 | 2.1 | (6,-1,-5,0) |
| 46.09 | 1.9695 | 19.4 | (0,0,0,2) |
Energy Properties
Formation Energy/atom
-1.15921
eV/atom
Energy/atom
-32.94746
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-32.9475
eV/atom
Volume/atom
15.49
ų
c/a Ratio
0.3081
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0033
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ir · 0.444
Element Family
5d-TM
Solute Fraction
0.556
Interstitial Fraction
0.333
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2079
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.0422
J/mol·K
Ω Parameter
2.9719
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.436%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3824
smaller = more stable mixing
VEC
7.444
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-5.795
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8713
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295094
Reference Citation
The crystal structure and related material properties of Ho5Sc3(P3Ir4)4 were obtained from the Materials Project database (MP-ID: mp-3295094, 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_Ho5Sc3(P3Ir4)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.78408281
_cell_length_b 12.78408370
_cell_length_c 3.93889409
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000280
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ho5Sc3(P3Ir4)4
_chemical_formula_sum 'Ho5 Sc3 P12 Ir16'
_cell_volume 557.49901348
_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 0.33333300 0.66666700 0.50000000 1.0
Ho Ho1 1 0.66666700 0.33333300 0.50000000 1.0
Ho Ho2 1 1.00000000 0.81217176 0.00000000 1.0
Ho Ho3 1 0.18782824 0.18782824 0.00000000 1.0
Ho Ho4 1 0.81217176 1.00000000 0.00000000 1.0
Sc Sc5 1 1.00000000 0.44401856 0.50000000 1.0
Sc Sc6 1 0.55598144 0.55598144 0.50000000 1.0
Sc Sc7 1 0.44401856 1.00000000 0.50000000 1.0
P P8 1 0.00000000 0.64603973 0.50000000 1.0
P P9 1 0.35396027 0.35396027 0.50000000 1.0
P P10 1 0.64603973 0.00000000 0.50000000 1.0
P P11 1 0.51735500 0.68796323 0.00000000 1.0
P P12 1 0.31203677 0.82939177 0.00000000 1.0
P P13 1 0.17060823 0.48264500 0.00000000 1.0
P P14 1 0.48264500 0.17060823 0.00000000 1.0
P P15 1 0.68796323 0.51735500 0.00000000 1.0
P P16 1 0.82939177 0.31203677 0.00000000 1.0
P P17 1 0.00000000 0.17635738 0.50000000 1.0
P P18 1 0.82364262 0.82364262 0.50000000 1.0
P P19 1 0.17635738 0.00000000 0.50000000 1.0
Ir Ir20 1 0.50800146 0.86710975 0.00000000 1.0
Ir Ir21 1 0.13289025 0.64089271 0.00000000 1.0
Ir Ir22 1 0.35910729 0.49199854 0.00000000 1.0
Ir Ir23 1 0.49199854 0.35910729 0.00000000 1.0
Ir Ir24 1 0.86710975 0.50800146 0.00000000 1.0
Ir Ir25 1 0.64089271 0.13289025 0.00000000 1.0
Ir Ir26 1 1.00000000 0.27683133 0.00000000 1.0
Ir Ir27 1 0.72316867 0.72316867 0.00000000 1.0
Ir Ir28 1 0.27683133 1.00000000 0.00000000 1.0
Ir Ir29 1 0.62855289 0.80789728 0.50000000 1.0
Ir Ir30 1 0.19210272 0.82065561 0.50000000 1.0
Ir Ir31 1 0.17934439 0.37144711 0.50000000 1.0
Ir Ir32 1 0.37144711 0.17934439 0.50000000 1.0
Ir Ir33 1 0.80789728 0.62855289 0.50000000 1.0
Ir Ir34 1 0.82065561 0.19210272 0.50000000 1.0
Ir Ir35 1 0.00000000 0.00000000 0.50000000 1.0
