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NdSi2Rh

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1025495 · Space group: Cmcm (#63)

Basic Information

Formula
NdSi2Rh
MP-ID
mp-1025495
Elements
3
Sites
8
Density
6.6805
g/cm³
Volume
150.79
ų
Cell a
4.2225
Å
Cell b
4.2677
Å
Cell c
8.6354
Å
α Angle
75.69
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Cmcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic C
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
10.57 8.3676 14.0 (0,0,1)
21.24 4.1838 21.5 (0,0,2)
21.49 4.1354 7.0 (0,1,0)
23.60 3.7697 6.7 (1,0,1)
26.29 3.3896 1.8 (0,1,-1)
30.07 2.9720 44.7 (1,0,2)
30.25 2.9545 100.0 (1,1,0)
32.09 2.7892 1.0 (0,0,3)
33.91 2.6433 67.1 (1,1,-1)
34.04 2.6337 79.8 (0,1,-2)
38.69 2.3273 32.6 (1,0,3)
40.36 2.2346 11.6 (1,1,-2)
42.36 2.1339 35.6 (0,2,1)
42.83 2.1113 34.4 (2,0,0)
47.85 1.9009 5.4 (0,2,-1)
48.28 1.8849 5.3 (2,0,2)
48.41 1.8804 1.9 (2,1,0)
48.57 1.8745 18.1 (1,0,4)
49.06 1.8570 2.1 (1,2,0)
52.82 1.7334 18.4 (1,2,-1)
53.77 1.7047 19.1 (0,1,-4)
54.86 1.6735 2.8 (0,0,5)
55.81 1.6473 38.3 (2,1,-2)
58.38 1.5807 10.5 (1,1,-4)
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Energy Properties

Formation Energy/atom
-0.92883
eV/atom
Energy/atom
-6.67460
eV/atom
Energy above Hull
0.0107
eV/atom
Uncorrected Energy
-6.6746
eV/atom
Volume/atom
18.85
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Si · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.500

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0397
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6442
J/mol·K
Ω Parameter
0.4857
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
20.158%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4141
smaller = more stable mixing
VEC
5.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-30.736
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9464
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.502
Family
Interstitial Alloy
Matrix Element
Si · 0.500

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1025495
Reference Citation

The crystal structure and related material properties of NdSi2Rh were obtained from the Materials Project database (MP-ID: mp-1025495, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_NdSi2Rh
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.22250300
_cell_length_b   4.26774400
_cell_length_c   8.63534804
_cell_angle_alpha   75.69349810
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdSi2Rh
_chemical_formula_sum   'Nd2 Si4 Rh2'
_cell_volume   150.78788017
_cell_formula_units_Z   2
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  0.25000000  0.60421100  0.79157800  1.0
  Nd  Nd1  1  0.75000000  0.39578900  0.20842200  1.0
  Si  Si2  1  0.25000000  0.96090700  0.07818600  1.0
  Si  Si3  1  0.75000000  0.03909300  0.92181400  1.0
  Si  Si4  1  0.25000000  0.24971800  0.50056400  1.0
  Si  Si5  1  0.75000000  0.75028200  0.49943600  1.0
  Rh  Rh6  1  0.25000000  0.81964400  0.36071200  1.0
  Rh  Rh7  1  0.75000000  0.18035600  0.63928800  1.0
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