NdSi2Ru3

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1025017 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

NdSi2Ru3

MP-ID

mp-1025017

Elements

Sites

Density

8.3513

g/cm³

Volume

100.14

Å³

Cell a

5.6525

Cell b

5.6525

Cell c

3.6190

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6/mmm

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
24.60	3.6190	6.2	(0,0,0,1)
30.72	2.9101	57.0	(1,0,-1,1)
30.72	2.9101	28.5	(1,-1,0,1)
31.66	2.8263	8.0	(2,-1,-1,0)
36.72	2.4476	100.0	(2,0,-2,0)
40.50	2.2275	25.9	(1,1,-2,1)
40.50	2.2275	51.8	(2,-1,-1,1)
44.70	2.0275	15.5	(2,0,-2,1)
44.70	2.0275	7.7	(2,-2,0,1)
50.43	1.8095	19.1	(0,0,0,2)
55.80	1.6474	31.5	(3,-1,-2,1)
56.39	1.6317	1.0	(3,0,-3,0)
60.78	1.5239	2.5	(2,-1,-1,2)
62.43	1.4875	21.3	(3,0,-3,1)
63.99	1.4551	25.7	(2,0,-2,2)
63.99	1.4551	12.9	(2,-2,0,2)
66.12	1.4131	25.0	(4,-2,-2,0)
71.70	1.3163	1.6	(4,-2,-2,1)
74.67	1.2712	4.4	(3,1,-4,1)
74.67	1.2712	8.7	(4,-1,-3,1)
78.09	1.2238	10.7	(4,0,-4,0)
79.01	1.2118	1.2	(3,0,-3,2)
82.32	1.1713	5.1	(1,0,-1,3)
83.36	1.1593	2.4	(4,0,-4,1)

Get direct link

Energy Properties

Formation Energy/atom

-0.69602

eV/atom

Energy/atom

-21.23587

eV/atom

Energy above Hull

0.0923

eV/atom

Uncorrected Energy

-7.8873

eV/atom

Volume/atom

16.69

Å³

c/a Ratio

0.6403

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.1777

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001770

μB/Å³

Elastic Properties

K_VRH

177.350

GPa

G_VRH

74.395

GPa

Young's Modulus E

195.806

GPa

Poisson Ratio ν

0.316

Pugh Ratio K/G

2.384

Vickers Hardness Est.

6.004

GPa

Ductility

Brittle

Anisotropy

0.563

Lame λ

127.753

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ru · 0.500

Element Family

4d-TM

Solute Fraction

0.500

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

0.8243

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.694%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3751

smaller = more stable mixing

VEC

5.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-21.239

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.457

Family

Interstitial Alloy

Matrix Element

Ru · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.5630

Homogeneous Poisson ν

0.3160

Debye Temperature

389.1

Sound Velocity

3,340.6

m/s

Homogeneity

0.3160

Related Tasks

Related computation task IDs (5)

aaadbrlm aaadoqak aaadtopy aaaespom aaafbnrd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025017

Reference Citation

The crystal structure and related material properties of NdSi2Ru3 were obtained from the Materials Project database (MP-ID: mp-1025017, 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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_NdSi2Ru3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.65250172
_cell_length_b   5.65250172
_cell_length_c   3.61901600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999669
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NdSi2Ru3
_chemical_formula_sum   'Nd1 Si2 Ru3'
_cell_volume   100.13883976
_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  0.00000000  0.00000000  0.00000000  1.0
  Si  Si1  1  0.33333300  0.66666700  0.00000000  1.0
  Si  Si2  1  0.66666700  0.33333300  0.00000000  1.0
  Ru  Ru3  1  0.00000000  0.50000000  0.50000000  1.0
  Ru  Ru4  1  0.50000000  0.50000000  0.50000000  1.0
  Ru  Ru5  1  0.50000000  0.00000000  0.50000000  1.0

Get direct link