Pr11Sm(Si2Rh3)4

High-Entropy Materials HEA

MP-ID: mp-3293120 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Pr11Sm(Si2Rh3)4

MP-ID

mp-3293120

Elements

Sites

Density

7.8182

g/cm³

Volume

671.15

Å³

Cell a

5.7983

Cell b

7.7609

Cell c

14.9146

α Angle

90.00

β Angle

90.00

γ Angle

89.92

Space Group

Point Group

Crystal System

Monoclinic

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
11.87	7.4573	1.3	(0,0,2)
16.40	5.4042	2.7	(1,0,1)
19.09	4.6481	1.9	(1,1,0)
19.12	4.6420	1.8	(1,-1,0)
22.54	3.9446	2.6	(1,1,2)
22.56	3.9408	2.2	(1,-1,2)
23.57	3.7742	19.2	(1,0,3)
23.69	3.7554	16.8	(0,2,1)
23.86	3.7286	3.1	(0,0,4)
25.88	3.4423	12.0	(0,2,2)
26.25	3.3953	1.4	(1,1,3)
26.27	3.3929	1.3	(1,-1,3)
27.64	3.2269	6.1	(1,2,0)
27.68	3.2228	5.7	(1,-2,0)
28.30	3.1540	21.8	(1,2,1)
28.33	3.1501	22.1	(1,-2,1)
29.19	3.0589	8.5	(0,2,3)
30.18	2.9615	1.4	(1,2,2)
30.21	2.9584	1.3	(1,-2,2)
30.74	2.9085	56.0	(1,1,4)
30.76	2.9070	54.6	(1,-1,4)
30.84	2.8991	1.8	(2,0,0)
32.97	2.7171	37.3	(2,1,0)
33.00	2.7146	37.9	(2,-1,0)

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Energy Properties

Formation Energy/atom

-0.96221

eV/atom

Energy/atom

-23.24350

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-23.2435

eV/atom

Volume/atom

20.97

Å³

c/a Ratio

2.5723

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0008

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 · 0.375

Element Family

4d-TM

Solute Fraction

0.625

Interstitial Fraction

0.250

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1898

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.8917

J/mol·K

Ω Parameter

5.8059

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.309%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5036

smaller = more stable mixing

VEC

5.594

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.927

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8582

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfjmm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3293120

Reference Citation

The crystal structure and related material properties of Pr11Sm(Si2Rh3)4 were obtained from the Materials Project database (MP-ID: mp-3293120, 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_Pr11Sm(Si2Rh3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.79825883
_cell_length_b   7.76085276
_cell_length_c   14.91455827
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   89.92115000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr11Sm(Si2Rh3)4
_chemical_formula_sum   'Pr11 Sm1 Si8 Rh12'
_cell_volume   671.14603075
_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
  Pr  Pr0  1  0.14412209  0.47230790  0.89046689  1.0
  Pr  Pr1  1  0.35756947  0.97417443  0.89125018  1.0
  Pr  Pr2  1  0.38473254  0.66422763  0.25000000  1.0
  Pr  Pr3  1  0.64230597  0.02640857  0.39123663  1.0
  Pr  Pr4  1  0.85732271  0.52676629  0.10829832  1.0
  Pr  Pr5  1  0.85732271  0.52676629  0.39170168  1.0
  Pr  Pr6  1  0.35756947  0.97417443  0.60874982  1.0
  Pr  Pr7  1  0.88428157  0.83610258  0.75000000  1.0
  Pr  Pr8  1  0.14412209  0.47230790  0.60953311  1.0
  Pr  Pr9  1  0.64230597  0.02640857  0.10876337  1.0
  Pr  Pr10  1  0.11496227  0.16472733  0.25000000  1.0
  Sm  Sm11  1  0.62038106  0.33642074  0.75000000  1.0
  Si  Si12  1  0.36361363  0.37164596  0.09557234  1.0
  Si  Si13  1  0.63609098  0.62720830  0.90307477  1.0
  Si  Si14  1  0.86270210  0.12886427  0.90292713  1.0
  Si  Si15  1  0.36361363  0.37164596  0.40442766  1.0
  Si  Si16  1  0.86270210  0.12886427  0.59707287  1.0
  Si  Si17  1  0.63609098  0.62720830  0.59692523  1.0
  Si  Si18  1  0.13584487  0.87180480  0.40442804  1.0
  Si  Si19  1  0.13584487  0.87180480  0.09557196  1.0
  Rh  Rh20  1  0.60308555  0.33991559  0.96179334  1.0
  Rh  Rh21  1  0.39759048  0.66030176  0.03708653  1.0
  Rh  Rh22  1  0.56725103  0.31900315  0.25000000  1.0
  Rh  Rh23  1  0.39759048  0.66030176  0.46291347  1.0
  Rh  Rh24  1  0.06571819  0.18219010  0.75000000  1.0
  Rh  Rh25  1  0.10162122  0.16042564  0.46292802  1.0
  Rh  Rh26  1  0.43630940  0.67776289  0.75000000  1.0
  Rh  Rh27  1  0.93295889  0.81919369  0.25000000  1.0
  Rh  Rh28  1  0.10162122  0.16042564  0.03707198  1.0
  Rh  Rh29  1  0.60308555  0.33991559  0.53820666  1.0
  Rh  Rh30  1  0.89483345  0.84036194  0.53789727  1.0
  Rh  Rh31  1  0.89483345  0.84036194  0.96210273  1.0

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