NdSm(SiRh2)2

High-Entropy Materials HEA

MP-ID: mp-3249041 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

NdSm(SiRh2)2

MP-ID

mp-3249041

Elements

Sites

Density

8.7071

g/cm³

Volume

145.40

Å³

Cell a

9.0611

Cell b

9.0611

Cell c

4.0717

α Angle

90.00

β Angle

90.00

γ Angle

154.22

Space Group

Amm2

Point Group

mm2

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
24.07	3.6978	3.9	(1,-1,1)
26.75	3.3329	6.2	(2,-1,0)
30.36	2.9443	17.3	(3,-3,0)
31.60	2.8318	1.6	(1,0,1)
33.69	2.6603	17.1	(3,-2,0)
34.79	2.5791	100.0	(2,-1,1)
37.70	2.3859	14.8	(3,-3,1)
44.50	2.0359	18.0	(0,0,2)
44.84	2.0214	17.6	(1,1,0)
46.80	1.9411	11.1	(4,-4,1)
48.01	1.8948	1.6	(4,-3,1)
48.01	1.8948	1.6	(3,-4,1)
51.53	1.7737	1.1	(2,0,1)
51.77	1.7657	3.9	(5,-4,0)
51.77	1.7657	3.9	(4,-5,0)
52.68	1.7374	2.0	(2,-1,2)
54.82	1.6745	6.5	(3,-3,2)
55.11	1.6664	6.4	(4,-2,0)
56.83	1.6200	6.7	(5,-4,1)
56.96	1.6168	7.5	(3,-2,2)
59.98	1.5423	7.5	(4,-2,1)
62.20	1.4925	3.7	(6,-5,0)
65.02	1.4344	11.5	(1,1,2)
66.75	1.4013	3.8	(6,-5,1)

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Energy Properties

Formation Energy/atom

-1.07548

eV/atom

Energy/atom

-22.73090

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.7309

eV/atom

Volume/atom

18.17

Å³

c/a Ratio

0.4494

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

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 · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.250

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2130

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0849

J/mol·K

Ω Parameter

1.0858

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.895%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4593

smaller = more stable mixing

VEC

6.625

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-17.373

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8750

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcwhd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3249041

Reference Citation

The crystal structure and related material properties of NdSm(SiRh2)2 were obtained from the Materials Project database (MP-ID: mp-3249041, 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_NdSm(SiRh2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.06110302
_cell_length_b   9.06110273
_cell_length_c   4.07172362
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   154.21949538
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdSm(SiRh2)2
_chemical_formula_sum   'Nd1 Sm1 Si2 Rh4'
_cell_volume   145.39668972
_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
  Nd  Nd0  1  0.90230509  0.09769491  0.25000000  1.0
  Sm  Sm1  1  0.09840491  0.90159509  0.75000000  1.0
  Si  Si2  1  0.32091918  0.67908082  0.75000000  1.0
  Si  Si3  1  0.67845788  0.32154212  0.25000000  1.0
  Rh  Rh4  1  0.54673650  0.45326350  0.25000000  1.0
  Rh  Rh5  1  0.45413775  0.54586225  0.75000000  1.0
  Rh  Rh6  1  0.24918684  0.75081316  0.25000000  1.0
  Rh  Rh7  1  0.74985283  0.25014717  0.75000000  1.0

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