Na5Si6P6Rh19

High-Entropy Materials HEA

MP-ID: mp-3292913 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

Na5Si6P6Rh19

MP-ID

mp-3292913

Elements

Sites

Density

7.6010

g/cm³

Volume

529.66

Å³

Cell a

12.5350

Cell b

12.5350

Cell c

3.8925

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
8.14	10.8556	7.3	(1,0,-1,0)
14.13	6.2675	48.5	(2,-1,-1,0)
16.33	5.4278	4.1	(2,0,-2,0)
21.66	4.1030	40.4	(3,-1,-2,0)
24.29	3.6640	7.4	(1,0,-1,1)
24.60	3.6185	1.0	(3,0,-3,0)
26.96	3.3067	1.4	(2,-1,-1,1)
28.48	3.1337	11.7	(2,2,-4,0)
28.48	3.1337	5.9	(4,-2,-2,0)
29.67	3.0108	3.0	(4,-1,-3,0)
31.69	2.8239	37.8	(3,-1,-2,1)
36.06	2.4905	2.9	(5,-2,-3,0)
36.82	2.4410	100.0	(2,2,-4,1)
36.82	2.4410	50.0	(4,-2,-2,1)
37.77	2.3815	32.6	(4,-1,-3,1)
37.98	2.3689	8.7	(5,-1,-4,0)
41.60	2.1711	8.3	(5,0,-5,0)
43.31	2.0892	4.0	(3,3,-6,0)
43.31	2.0892	2.0	(6,-3,-3,0)
44.15	2.0515	2.6	(2,4,-6,0)
44.15	2.0515	5.2	(6,-2,-4,0)
44.79	2.0236	24.2	(5,-1,-4,1)
46.58	1.9497	7.3	(1,5,-6,0)
46.58	1.9497	14.5	(6,-1,-5,0)

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Energy Properties

Formation Energy/atom

-0.80760

eV/atom

Energy/atom

-17.00383

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.0038

eV/atom

Volume/atom

14.71

Å³

c/a Ratio

0.3105

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0010

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

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

1.2087

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0493

J/mol·K

Ω Parameter

0.8123

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.961%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4559

smaller = more stable mixing

VEC

6.389

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-19.376

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8719

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjen

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292913

Reference Citation

The crystal structure and related material properties of Na5Si6P6Rh19 were obtained from the Materials Project database (MP-ID: mp-3292913, 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_Na5Si6P6Rh19
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.53497010
_cell_length_b   12.53497082
_cell_length_c   3.89245641
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999809
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na5Si6P6Rh19
_chemical_formula_sum   'Na5 Si6 P6 Rh19'
_cell_volume   529.66469750
_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  0.18341556  0.50000000  1.0
  Na  Na1  1  0.81658444  0.81658444  0.50000000  1.0
  Na  Na2  1  0.18341556  0.00000000  0.50000000  1.0
  Na  Na3  1  0.66666700  0.33333300  0.00000000  1.0
  Na  Na4  1  0.33333300  0.66666700  0.00000000  1.0
  Si  Si5  1  0.47615863  0.31408224  0.50000000  1.0
  Si  Si6  1  0.68591776  0.16207639  0.50000000  1.0
  Si  Si7  1  0.83792361  0.52384137  0.50000000  1.0
  Si  Si8  1  0.52384137  0.83792361  0.50000000  1.0
  Si  Si9  1  0.16207639  0.68591776  0.50000000  1.0
  Si  Si10  1  0.31408224  0.47615863  0.50000000  1.0
  P  P11  1  0.82137219  0.00000000  0.00000000  1.0
  P  P12  1  0.17862781  0.17862781  0.00000000  1.0
  P  P13  1  0.00000000  0.82137219  0.00000000  1.0
  P  P14  1  0.37249639  0.00000000  0.00000000  1.0
  P  P15  1  1.00000000  0.37249639  0.00000000  1.0
  P  P16  1  0.62750361  0.62750361  0.00000000  1.0
  Rh  Rh17  1  0.81153217  0.18377745  0.00000000  1.0
  Rh  Rh18  1  0.37224628  0.18846783  0.00000000  1.0
  Rh  Rh19  1  0.64125420  0.51464130  0.50000000  1.0
  Rh  Rh20  1  0.87338710  0.35874580  0.50000000  1.0
  Rh  Rh21  1  0.35874580  0.87338710  0.50000000  1.0
  Rh  Rh22  1  0.51464130  0.64125420  0.50000000  1.0
  Rh  Rh23  1  0.12661290  0.48535870  0.50000000  1.0
  Rh  Rh24  1  0.81622255  0.62775372  0.00000000  1.0
  Rh  Rh25  1  0.62775372  0.81622255  0.00000000  1.0
  Rh  Rh26  1  0.18377745  0.81153217  0.00000000  1.0
  Rh  Rh27  1  0.18846783  0.37224628  0.00000000  1.0
  Rh  Rh28  1  0.00000000  0.72696271  0.50000000  1.0
  Rh  Rh29  1  0.27303729  0.27303729  0.50000000  1.0
  Rh  Rh30  1  0.72696271  0.00000000  0.50000000  1.0
  Rh  Rh31  1  0.00000000  0.55324860  0.00000000  1.0
  Rh  Rh32  1  0.44675140  0.44675140  0.00000000  1.0
  Rh  Rh33  1  0.55324860  0.00000000  0.00000000  1.0
  Rh  Rh34  1  0.00000000  0.00000000  0.00000000  1.0
  Rh  Rh35  1  0.48535870  0.12661290  0.50000000  1.0

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