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Nd5Si3C

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1189002 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Nd5Si3C
MP-ID
mp-1189002
Elements
3
Sites
18
Density
6.0486
g/cm³
Volume
448.85
ų
Cell a
8.7778
Å
Cell b
8.7778
Å
Cell c
6.7267
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mcm
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
Hexagonal P
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
11.64 7.6018 3.7 (1,0,-1,0)
20.23 4.3889 21.6 (2,-1,-1,0)
23.40 3.8009 7.3 (2,0,-2,0)
23.40 3.8009 14.6 (2,-2,0,0)
24.21 3.6757 20.2 (2,-1,-1,1)
24.21 3.6757 10.1 (1,-2,1,1)
26.50 3.3634 6.2 (0,0,0,2)
29.03 3.0758 55.1 (1,0,-1,2)
31.13 2.8732 51.8 (3,-1,-2,0)
33.57 2.6696 74.2 (2,-1,-1,2)
33.93 2.6423 100.0 (3,-1,-2,1)
35.42 2.5339 7.0 (3,0,-3,0)
35.42 2.5339 14.1 (3,-3,0,0)
35.64 2.5188 1.1 (2,0,-2,2)
41.13 2.1944 1.6 (4,-2,-2,0)
41.33 2.1846 1.4 (3,-1,-2,2)
42.90 2.1084 2.1 (4,-1,-3,0)
43.37 2.0862 8.8 (4,-2,-2,1)
44.78 2.0238 11.7 (3,0,-3,2)
45.42 1.9968 5.9 (2,-1,-1,3)
47.86 1.9004 1.3 (4,0,-4,0)
47.86 1.9004 2.7 (4,-4,0,0)
49.60 1.8379 27.7 (4,-2,-2,2)
51.13 1.7864 7.1 (4,-1,-3,2)
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Energy Properties

Formation Energy/atom
-0.57869
eV/atom
Energy/atom
-20.95187
eV/atom
Energy above Hull
0.0699
eV/atom
Uncorrected Energy
-5.9392
eV/atom
Volume/atom
24.94
ų
c/a Ratio
0.7663

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.2756
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000610
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Nd · 0.556
Element Family
Lanthanide
Solute Fraction
0.444
Interstitial Fraction
0.444

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9369
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.7893
J/mol·K
Ω Parameter
0.2663
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
26.902%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4953
smaller = more stable mixing
VEC
3.444
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-49.944
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8528
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.516
Family
Interstitial Alloy
Matrix Element
Nd · 0.556

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1189002
Reference Citation

The crystal structure and related material properties of Nd5Si3C were obtained from the Materials Project database (MP-ID: mp-1189002, 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_Nd5Si3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.77776300
_cell_length_b   8.77776210
_cell_length_c   6.72673100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999961
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nd5Si3C
_chemical_formula_sum   'Nd10 Si6 C2'
_cell_volume   448.85115924
_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  0.66666700  0.33333300  0.00000000  1.0
  Nd  Nd1  1  0.33333300  0.66666700  0.00000000  1.0
  Nd  Nd2  1  0.33333300  0.66666700  0.50000000  1.0
  Nd  Nd3  1  0.66666700  0.33333300  0.50000000  1.0
  Nd  Nd4  1  0.77575700  0.77575700  0.75000000  1.0
  Nd  Nd5  1  0.22424300  0.00000000  0.75000000  1.0
  Nd  Nd6  1  0.00000000  0.22424300  0.75000000  1.0
  Nd  Nd7  1  0.22424300  0.22424300  0.25000000  1.0
  Nd  Nd8  1  0.77575700  0.00000000  0.25000000  1.0
  Nd  Nd9  1  0.00000000  0.77575700  0.25000000  1.0
  Si  Si10  1  0.40884100  0.40884100  0.75000000  1.0
  Si  Si11  1  0.59115900  0.00000000  0.75000000  1.0
  Si  Si12  1  0.00000000  0.59115900  0.75000000  1.0
  Si  Si13  1  0.59115900  0.59115900  0.25000000  1.0
  Si  Si14  1  0.40884100  0.00000000  0.25000000  1.0
  Si  Si15  1  0.00000000  0.40884100  0.25000000  1.0
  C  C16  1  0.00000000  0.00000000  0.00000000  1.0
  C  C17  1  0.00000000  0.00000000  0.50000000  1.0
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