Na4HoP12Rh19
High-Entropy Materials HEAMP-ID: mp-3292103 · Space group: P-6 (#174)
Basic Information
Formula
Na4HoP12Rh19
MP-ID
mp-3292103
Elements
4
Sites
36
Density
8.1654
g/cm³
Volume
525.45
ų
Cell a
12.5088
Å
Cell b
12.5088
Å
Cell c
3.8776
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-6
Point Group
-6
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 |
|---|---|---|---|
| 8.16 | 10.8330 | 30.3 | (1,0,-1,0) |
| 14.16 | 6.2544 | 10.6 | (2,-1,-1,0) |
| 16.37 | 5.4165 | 2.0 | (2,0,-2,0) |
| 21.71 | 4.0945 | 18.7 | (3,-1,-2,0) |
| 22.94 | 3.8776 | 1.1 | (0,0,0,1) |
| 24.38 | 3.6508 | 3.3 | (1,0,-1,1) |
| 28.31 | 3.1529 | 1.1 | (2,0,-2,1) |
| 28.54 | 3.1272 | 8.9 | (2,2,-4,0) |
| 28.54 | 3.1272 | 4.4 | (4,-2,-2,0) |
| 29.74 | 3.0045 | 1.3 | (4,-1,-3,0) |
| 31.78 | 2.8154 | 15.6 | (3,-1,-2,1) |
| 36.14 | 2.4853 | 4.0 | (5,-2,-3,0) |
| 36.93 | 2.4342 | 100.0 | (4,-2,-2,1) |
| 37.88 | 2.3750 | 22.1 | (4,-1,-3,1) |
| 38.07 | 2.3640 | 6.8 | (5,-1,-4,0) |
| 41.69 | 2.1666 | 2.6 | (5,0,-5,0) |
| 43.24 | 2.0924 | 1.6 | (5,-2,-3,1) |
| 43.40 | 2.0848 | 1.1 | (3,3,-6,0) |
| 43.40 | 2.0848 | 2.3 | (6,-3,-3,0) |
| 44.24 | 2.0472 | 1.3 | (4,2,-6,0) |
| 44.24 | 2.0472 | 2.6 | (6,-2,-4,0) |
| 44.91 | 2.0184 | 9.0 | (5,-1,-4,1) |
| 46.68 | 1.9457 | 13.1 | (6,-1,-5,0) |
| 46.86 | 1.9388 | 23.1 | (0,0,0,2) |
Energy Properties
Formation Energy/atom
-0.87012
eV/atom
Energy/atom
-17.91877
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-17.9188
eV/atom
Volume/atom
14.60
ų
c/a Ratio
0.3100
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0012
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
Rh · 0.528
Element Family
4d-TM
Solute Fraction
0.472
Interstitial Fraction
0.333
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0472
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.7062
J/mol·K
Ω Parameter
1.2507
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
17.450%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4383
smaller = more stable mixing
VEC
6.833
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-9.577
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7554
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3292103
Reference Citation
The crystal structure and related material properties of Na4HoP12Rh19 were obtained from the Materials Project database (MP-ID: mp-3292103, 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_Na4HoP12Rh19
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.50883524
_cell_length_b 12.50883590
_cell_length_c 3.87759991
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999567
_symmetry_Int_Tables_number 1
_chemical_formula_structural Na4HoP12Rh19
_chemical_formula_sum 'Na4 Ho1 P12 Rh19'
_cell_volume 525.44518319
_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 0.99990957 0.18082370 0.50000000 1.0
Na Na1 1 0.81917630 0.81908487 0.50000000 1.0
Na Na2 1 0.18091513 0.00009043 0.50000000 1.0
Na Na3 1 0.33333300 0.66666700 0.00000000 1.0
Ho Ho4 1 0.66666700 0.33333300 0.00000000 1.0
P P5 1 0.47855908 0.31106546 0.50000000 1.0
P P6 1 0.82090357 0.99919698 0.00000000 1.0
P P7 1 0.17829341 0.17909643 0.00000000 1.0
P P8 1 0.00080302 0.82170659 0.00000000 1.0
P P9 1 0.36288104 0.99688723 0.00000000 1.0
P P10 1 0.68893454 0.16749362 0.50000000 1.0
P P11 1 0.83250638 0.52144092 0.50000000 1.0
P P12 1 0.51819235 0.83322682 0.50000000 1.0
P P13 1 0.16677318 0.68496553 0.50000000 1.0
P P14 1 0.31503447 0.48180765 0.50000000 1.0
P P15 1 0.00311277 0.36599381 0.00000000 1.0
P P16 1 0.63400619 0.63711896 0.00000000 1.0
Rh Rh17 1 0.80733472 0.18313952 0.00000000 1.0
Rh Rh18 1 0.37580580 0.19266528 0.00000000 1.0
Rh Rh19 1 0.63873543 0.50764877 0.50000000 1.0
Rh Rh20 1 0.86891234 0.36126457 0.50000000 1.0
Rh Rh21 1 0.35802886 0.87163335 0.50000000 1.0
Rh Rh22 1 0.51360549 0.64197114 0.50000000 1.0
Rh Rh23 1 0.12836665 0.48639451 0.50000000 1.0
Rh Rh24 1 0.81686048 0.62419420 0.00000000 1.0
Rh Rh25 1 0.62288159 0.81947019 0.00000000 1.0
Rh Rh26 1 0.18052981 0.80341140 0.00000000 1.0
Rh Rh27 1 0.19658860 0.37711841 0.00000000 1.0
Rh Rh28 1 0.99983513 0.71819875 0.50000000 1.0
Rh Rh29 1 0.28180125 0.28163638 0.50000000 1.0
Rh Rh30 1 0.71836362 0.00016487 0.50000000 1.0
Rh Rh31 1 0.99975629 0.54500933 0.00000000 1.0
Rh Rh32 1 0.45499067 0.45474696 0.00000000 1.0
Rh Rh33 1 0.54525304 0.00024371 0.00000000 1.0
Rh Rh34 1 0.00000000 0.00000000 0.00000000 1.0
Rh Rh35 1 0.49235123 0.13108766 0.50000000 1.0
