Na3Tm2P12Rh19

High-Entropy Materials HEA

MP-ID: mp-3294400 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

Na3Tm2P12Rh19

MP-ID

mp-3294400

Elements

Sites

Density

8.6158

g/cm³

Volume

526.87

Å³

Cell a

12.4933

Cell b

12.4933

Cell c

3.8978

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
8.17	10.8195	34.7	(1,0,-1,0)
14.18	6.2466	4.3	(2,-1,-1,0)
21.73	4.0894	10.5	(3,-1,-2,0)
22.81	3.8978	2.6	(0,0,0,1)
24.69	3.6065	1.2	(3,0,-3,0)
26.96	3.3069	2.7	(1,1,-2,1)
26.96	3.3069	1.3	(2,-1,-1,1)
28.58	3.1233	16.3	(4,-2,-2,0)
31.71	2.8215	10.1	(3,-1,-2,1)
33.86	2.6472	3.4	(3,0,-3,1)
36.19	2.4822	4.4	(5,-2,-3,0)
36.88	2.4374	100.0	(4,-2,-2,1)
37.84	2.3778	15.6	(3,1,-4,1)
37.84	2.3778	7.8	(4,-1,-3,1)
38.12	2.3610	10.1	(5,-1,-4,0)
41.74	2.1639	1.6	(5,0,-5,0)
43.21	2.0937	1.5	(5,-2,-3,1)
43.46	2.0822	3.0	(6,-3,-3,0)
44.30	2.0447	4.2	(6,-2,-4,0)
44.88	2.0194	5.3	(5,-1,-4,1)
46.60	1.9489	22.2	(0,0,0,2)
46.75	1.9432	11.7	(6,-1,-5,0)
47.40	1.9181	1.0	(1,0,-1,2)
48.09	1.8919	15.9	(5,0,-5,1)

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Energy Properties

Formation Energy/atom

-0.92667

eV/atom

Energy/atom

-18.91412

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.9141

eV/atom

Volume/atom

14.64

Å³

c/a Ratio

0.3120

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

1.0849

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002060

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

1.0711

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9055

J/mol·K

Ω Parameter

2.9589

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.009%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4167

smaller = more stable mixing

VEC

7.222

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.269

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7727

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfljs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294400

Reference Citation

The crystal structure and related material properties of Na3Tm2P12Rh19 were obtained from the Materials Project database (MP-ID: mp-3294400, 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_Na3Tm2P12Rh19
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   12.49327364
_cell_length_b   12.49327402
_cell_length_c   3.89784055
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999901
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Na3Tm2P12Rh19
_chemical_formula_sum   'Na3 Tm2 P12 Rh19'
_cell_volume   526.87455288
_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  0.00000000  0.18215131  0.50000000  1.0
  Na  Na1  1  0.81784869  0.81784869  0.50000000  1.0
  Na  Na2  1  0.18215131  0.00000000  0.50000000  1.0
  Tm  Tm3  1  0.66666700  0.33333300  0.00000000  1.0
  Tm  Tm4  1  0.33333300  0.66666700  0.00000000  1.0
  P  P5  1  0.47877146  0.31157085  0.50000000  1.0
  P  P6  1  0.82120100  0.00000000  0.00000000  1.0
  P  P7  1  0.17879900  0.17879900  0.00000000  1.0
  P  P8  1  0.00000000  0.82120100  0.00000000  1.0
  P  P9  1  0.36413352  0.00000000  0.00000000  1.0
  P  P10  1  0.68842915  0.16720061  0.50000000  1.0
  P  P11  1  0.83279939  0.52122854  0.50000000  1.0
  P  P12  1  0.52122854  0.83279939  0.50000000  1.0
  P  P13  1  0.16720061  0.68842915  0.50000000  1.0
  P  P14  1  0.31157085  0.47877146  0.50000000  1.0
  P  P15  1  1.00000000  0.36413352  0.00000000  1.0
  P  P16  1  0.63586648  0.63586648  0.00000000  1.0
  Rh  Rh17  1  0.80611330  0.18225838  0.00000000  1.0
  Rh  Rh18  1  0.37614608  0.19388670  0.00000000  1.0
  Rh  Rh19  1  0.63909414  0.50742739  0.50000000  1.0
  Rh  Rh20  1  0.86833325  0.36090586  0.50000000  1.0
  Rh  Rh21  1  0.36090586  0.86833325  0.50000000  1.0
  Rh  Rh22  1  0.50742739  0.63909414  0.50000000  1.0
  Rh  Rh23  1  0.13166675  0.49257261  0.50000000  1.0
  Rh  Rh24  1  0.81774162  0.62385392  0.00000000  1.0
  Rh  Rh25  1  0.62385392  0.81774162  0.00000000  1.0
  Rh  Rh26  1  0.18225838  0.80611330  0.00000000  1.0
  Rh  Rh27  1  0.19388670  0.37614608  0.00000000  1.0
  Rh  Rh28  1  0.00000000  0.72045021  0.50000000  1.0
  Rh  Rh29  1  0.27954979  0.27954979  0.50000000  1.0
  Rh  Rh30  1  0.72045021  0.00000000  0.50000000  1.0
  Rh  Rh31  1  0.00000000  0.54560672  0.00000000  1.0
  Rh  Rh32  1  0.45439328  0.45439328  0.00000000  1.0
  Rh  Rh33  1  0.54560672  0.00000000  0.00000000  1.0
  Rh  Rh34  1  0.00000000  0.00000000  0.00000000  1.0
  Rh  Rh35  1  0.49257261  0.13166675  0.50000000  1.0

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