SmP2Rh3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3294304 · Space group: Pmmn (#59)

Materials Project API

Basic Information

Formula

SmP2Rh3

MP-ID

mp-3294304

Elements

Sites

Density

9.2467

g/cm³

Volume

561.40

Å³

Cell a

3.9565

Cell b

11.1479

Cell c

12.7283

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pmmn

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

Packing Fraction

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
6.94	12.7283	1.3	(0,0,1)
23.55	3.7782	1.4	(1,0,1)
23.86	3.7286	1.0	(1,1,0)
24.88	3.5783	1.2	(1,1,1)
26.53	3.3601	2.1	(1,0,2)
27.80	3.2090	10.2	(0,3,2)
28.04	3.1821	9.3	(0,0,4)
28.54	3.1274	5.8	(1,2,1)
30.90	2.8936	1.7	(1,0,3)
31.95	2.8008	2.1	(1,1,3)
32.02	2.7954	4.1	(0,3,3)
32.12	2.7870	1.3	(0,4,0)
32.90	2.7225	2.0	(0,4,1)
33.83	2.6493	1.8	(1,3,1)
34.94	2.5682	2.5	(1,2,3)
35.15	2.5529	2.6	(0,4,2)
35.26	2.5457	2.3	(0,0,5)
36.04	2.4923	100.0	(1,3,2)
36.19	2.4818	1.5	(0,1,5)
36.23	2.4796	35.0	(1,0,4)
37.14	2.4205	8.2	(1,1,4)
37.20	2.4170	5.3	(0,3,4)
38.65	2.3294	2.8	(0,4,3)
38.89	2.3156	8.8	(0,2,5)

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Energy Properties

Formation Energy/atom

-1.15613

eV/atom

Energy/atom

-21.18042

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-21.1804

eV/atom

Volume/atom

15.59

Å³

c/a Ratio

3.2171

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.5040

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000900

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Rh · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

1.1030

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.591%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4023

smaller = more stable mixing

VEC

7.167

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

11.042

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.491

Family

Interstitial Alloy

Matrix Element

Rh · 0.500

Related Tasks

Related computation task IDs (1)

aaahflga

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294304

Reference Citation

The crystal structure and related material properties of SmP2Rh3 were obtained from the Materials Project database (MP-ID: mp-3294304, 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_SmP2Rh3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.95650112
_cell_length_b   11.14787477
_cell_length_c   12.72826793
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SmP2Rh3
_chemical_formula_sum   'Sm6 P12 Rh18'
_cell_volume   561.40035511
_cell_formula_units_Z   6
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
  Sm  Sm0  1  0.00000000  0.50000000  0.52090456  1.0
  Sm  Sm1  1  0.50000000  0.00000000  0.47909544  1.0
  Sm  Sm2  1  0.50000000  0.81613351  0.20634373  1.0
  Sm  Sm3  1  0.50000000  0.18386649  0.20634373  1.0
  Sm  Sm4  1  0.00000000  0.68386649  0.79365627  1.0
  Sm  Sm5  1  0.00000000  0.31613351  0.79365627  1.0
  P  P6  1  0.50000000  0.50000000  0.88128689  1.0
  P  P7  1  0.00000000  0.00000000  0.11871311  1.0
  P  P8  1  0.50000000  0.50000000  0.35003841  1.0
  P  P9  1  0.00000000  0.00000000  0.64996159  1.0
  P  P10  1  0.50000000  0.31348168  0.61780325  1.0
  P  P11  1  0.50000000  0.68651832  0.61780325  1.0
  P  P12  1  0.00000000  0.18651832  0.38219675  1.0
  P  P13  1  0.00000000  0.81348168  0.38219675  1.0
  P  P14  1  0.50000000  0.84561757  0.89319372  1.0
  P  P15  1  0.50000000  0.15438243  0.89319372  1.0
  P  P16  1  0.00000000  0.65438243  0.10680628  1.0
  P  P17  1  0.00000000  0.34561757  0.10680628  1.0
  Rh  Rh18  1  0.50000000  0.50000000  0.17024694  1.0
  Rh  Rh19  1  0.00000000  0.00000000  0.82975306  1.0
  Rh  Rh20  1  0.50000000  0.50000000  0.70247198  1.0
  Rh  Rh21  1  0.00000000  0.00000000  0.29752802  1.0
  Rh  Rh22  1  0.00000000  0.50000000  0.98398507  1.0
  Rh  Rh23  1  0.50000000  0.00000000  0.01601493  1.0
  Rh  Rh24  1  0.50000000  0.33405314  0.99373753  1.0
  Rh  Rh25  1  0.50000000  0.66594686  0.99373753  1.0
  Rh  Rh26  1  0.00000000  0.16594686  0.00626247  1.0
  Rh  Rh27  1  0.00000000  0.83405314  0.00626247  1.0
  Rh  Rh28  1  0.50000000  0.29693903  0.43082667  1.0
  Rh  Rh29  1  0.50000000  0.70306097  0.43082667  1.0
  Rh  Rh30  1  0.00000000  0.20306097  0.56917333  1.0
  Rh  Rh31  1  0.00000000  0.79693903  0.56917333  1.0
  Rh  Rh32  1  0.50000000  0.87420067  0.71119682  1.0
  Rh  Rh33  1  0.50000000  0.12579933  0.71119682  1.0
  Rh  Rh34  1  0.00000000  0.62579933  0.28880318  1.0
  Rh  Rh35  1  0.00000000  0.37420067  0.28880318  1.0

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