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NdCoSi2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-5170 · Space group: Cmcm (#63)

Basic Information

Formula
NdCoSi2
MP-ID
mp-5170
Elements
3
Sites
8
Density
6.2849
g/cm³
Volume
137.04
ų
Cell a
4.0413
Å
Cell b
4.1574
Å
Cell c
8.4175
Å
α Angle
104.30
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Cmcm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic C
Stability
Yes
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
10.85 8.1568 4.7 (0,0,1)
21.79 4.0784 36.0 (0,0,2)
22.06 4.0287 24.6 (0,1,-1)
24.58 3.6212 34.9 (1,0,1)
27.00 3.3028 2.5 (0,1,-2)
31.16 2.8706 29.9 (1,0,2)
31.35 2.8531 100.0 (1,1,-1)
32.94 2.7189 6.1 (0,0,3)
34.96 2.5667 91.9 (0,1,-3)
35.09 2.5574 60.7 (1,1,-2)
35.09 2.5574 60.7 (1,1,1)
39.97 2.2559 50.2 (1,0,3)
41.69 2.1666 13.4 (1,1,-3)
43.54 2.0787 43.6 (0,2,-1)
44.43 2.0392 1.2 (0,0,4)
44.86 2.0206 39.9 (2,0,0)
49.20 1.8520 8.8 (0,2,-3)
50.11 1.8206 19.0 (1,0,4)
50.24 1.8161 1.6 (1,1,-4)
50.40 1.8106 8.2 (2,0,2)
50.53 1.8062 6.1 (2,1,-1)
50.63 1.8028 5.3 (1,2,-2)
50.63 1.8028 5.3 (1,2,0)
54.50 1.6837 11.9 (1,2,-3)
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Energy Properties

Formation Energy/atom
-0.71858
eV/atom
Energy/atom
-15.76852
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-15.7685
eV/atom
Volume/atom
17.13
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
119.870
GPa
GVRH
62.859
GPa
Young's Modulus E
160.519
GPa
Poisson Ratio ν
0.277
Pugh Ratio K/G
1.907
Vickers Hardness Est.
7.594
GPa
Ductility
Brittle
Anisotropy
0.137
Lame λ
77.964
GPa

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
0.3381
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
20.940%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3263
smaller = more stable mixing
VEC
5.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-41.162
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
0.509
Family
Interstitial Alloy
Matrix Element
Si · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.1370
Homogeneous Poisson ν
0.2770
Debye Temperature
406.7
K
Sound Velocity
3,522.3
m/s
Homogeneity
0.2770

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-5170
Reference Citation

The crystal structure and related material properties of NdCoSi2 were obtained from the Materials Project database (MP-ID: mp-5170, 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_NdCoSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.04125566
_cell_length_b   4.15742701
_cell_length_c   8.41752135
_cell_angle_alpha   104.29715216
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdCoSi2
_chemical_formula_sum   'Nd2 Co2 Si4'
_cell_volume   137.04446996
_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  0.89234593  0.78469386  1.0
  Nd  Nd1  1  0.75000000  0.10765407  0.21530614  1.0
  Co  Co2  1  0.75000000  0.31822107  0.63644114  1.0
  Co  Co3  1  0.25000000  0.68177893  0.36355886  1.0
  Si  Si4  1  0.25000000  0.25009966  0.50019931  1.0
  Si  Si5  1  0.75000000  0.74990034  0.49980069  1.0
  Si  Si6  1  0.75000000  0.45585908  0.91171616  1.0
  Si  Si7  1  0.25000000  0.54414092  0.08828384  1.0
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