Na5P12Ir16Ru3
高熵材料 HEAMP-ID: mp-3293398 · Space group: P-62m (#189)
Basic Information
Formula
Na5P12Ir16Ru3
MP-ID
mp-3293398
Elements
4
Sites
36
Density
12.0532
g/cm³
Volume
532.51
ų
Cell a
12.4409
Å
Cell b
12.4409
Å
Cell c
3.9728
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 |
|---|---|---|---|
| 8.21 | 10.7741 | 19.4 | (1,0,-1,0) |
| 14.24 | 6.2204 | 17.5 | (2,-1,-1,0) |
| 16.46 | 5.3871 | 7.2 | (2,0,-2,0) |
| 21.83 | 4.0722 | 26.8 | (3,-1,-2,0) |
| 22.38 | 3.9728 | 1.7 | (0,0,0,1) |
| 23.87 | 3.7275 | 7.1 | (1,0,-1,1) |
| 24.79 | 3.5914 | 3.2 | (3,0,-3,0) |
| 26.62 | 3.3482 | 6.3 | (2,-1,-1,1) |
| 28.70 | 3.1102 | 6.3 | (2,-4,2,0) |
| 28.70 | 3.1102 | 12.5 | (4,-2,-2,0) |
| 29.90 | 2.9882 | 1.8 | (4,-1,-3,0) |
| 31.46 | 2.8437 | 23.1 | (3,-1,-2,1) |
| 36.35 | 2.4718 | 1.4 | (5,-2,-3,0) |
| 36.70 | 2.4490 | 100.0 | (4,-2,-2,1) |
| 37.67 | 2.3881 | 12.8 | (4,-1,-3,1) |
| 38.28 | 2.3511 | 2.3 | (5,-4,-1,0) |
| 38.28 | 2.3511 | 1.1 | (5,-1,-4,0) |
| 41.93 | 2.1548 | 2.5 | (5,-5,0,0) |
| 41.93 | 2.1548 | 1.2 | (5,0,-5,0) |
| 43.65 | 2.0735 | 5.9 | (6,-3,-3,0) |
| 44.50 | 2.0361 | 2.7 | (6,-4,-2,0) |
| 44.50 | 2.0361 | 1.4 | (6,-2,-4,0) |
| 44.79 | 2.0233 | 9.5 | (5,-4,-1,1) |
| 44.79 | 2.0233 | 4.7 | (5,-1,-4,1) |
Energy Properties
Formation Energy/atom
-0.60522
eV/atom
Energy/atom
-29.49047
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-29.4905
eV/atom
Volume/atom
14.79
ų
c/a Ratio
0.3193
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0015
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
Ir · 0.444
Element Family
5d-TM
Solute Fraction
0.556
Interstitial Fraction
0.333
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
1.1313
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
17.792%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4379
smaller = more stable mixing
VEC
6.472
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-14.131
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-3293398
Reference Citation
The crystal structure and related material properties of Na5P12Ir16Ru3 were obtained from the Materials Project database (MP-ID: mp-3293398, 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
Loading 3D structure…
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Raw CIF Data
# generated using pymatgen
data_Na5P12Ir16Ru3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.44088256
_cell_length_b 12.44088355
_cell_length_c 3.97281385
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000255
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na5P12Ir16Ru3
_chemical_formula_sum 'Na5 P12 Ir16 Ru3'
_cell_volume 532.51427286
_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
Na Na0 1 1.00000000 0.82412786 0.50000000 1.0
Na Na1 1 0.17587214 0.17587214 0.50000000 1.0
Na Na2 1 0.82412786 0.00000000 0.50000000 1.0
Na Na3 1 0.33333300 0.66666700 0.00000000 1.0
Na Na4 1 0.66666700 0.33333300 0.00000000 1.0
P P5 1 0.00000000 0.18140580 0.00000000 1.0
P P6 1 0.81859420 0.81859420 0.00000000 1.0
P P7 1 0.18140580 0.00000000 0.00000000 1.0
P P8 1 0.51617383 0.68843390 0.50000000 1.0
P P9 1 0.31156610 0.82773892 0.50000000 1.0
P P10 1 0.17226108 0.48382617 0.50000000 1.0
P P11 1 0.48382617 0.17226108 0.50000000 1.0
P P12 1 0.68843390 0.51617383 0.50000000 1.0
P P13 1 0.82773892 0.31156610 0.50000000 1.0
P P14 1 0.00000000 0.64084335 0.00000000 1.0
P P15 1 0.35915665 0.35915665 0.00000000 1.0
P P16 1 0.64084335 1.00000000 0.00000000 1.0
Ir Ir17 1 0.62232195 0.80399702 0.00000000 1.0
Ir Ir18 1 0.19600298 0.81832593 0.00000000 1.0
Ir Ir19 1 0.18167407 0.37767805 0.00000000 1.0
Ir Ir20 1 0.37767805 0.18167407 0.00000000 1.0
Ir Ir21 1 0.80399702 0.62232195 0.00000000 1.0
Ir Ir22 1 0.81832593 0.19600298 0.00000000 1.0
Ir Ir23 1 0.51104480 0.87100753 0.50000000 1.0
Ir Ir24 1 0.12899247 0.64003727 0.50000000 1.0
Ir Ir25 1 0.35996273 0.48895520 0.50000000 1.0
Ir Ir26 1 0.48895520 0.35996273 0.50000000 1.0
Ir Ir27 1 0.87100753 0.51104480 0.50000000 1.0
Ir Ir28 1 0.64003727 0.12899247 0.50000000 1.0
Ir Ir29 1 0.00000000 0.00000000 0.00000000 1.0
Ir Ir30 1 1.00000000 0.45808361 0.00000000 1.0
Ir Ir31 1 0.54191639 0.54191639 0.00000000 1.0
Ir Ir32 1 0.45808361 0.00000000 0.00000000 1.0
Ru Ru33 1 1.00000000 0.29240840 0.50000000 1.0
Ru Ru34 1 0.70759160 0.70759160 0.50000000 1.0
Ru Ru35 1 0.29240840 0.00000000 0.50000000 1.0
