Nb2Co3Si

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-10366 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Nb2Co3Si

MP-ID

mp-10366

Elements

Sites

Density

8.5418

g/cm³

Volume

151.90

Å³

Cell a

4.8319

Cell b

4.8319

Cell c

7.5130

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

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
21.23	4.1845	10.4	(1,0,-1,0)
32.02	2.7954	22.6	(1,0,-1,2)
37.22	2.4159	40.0	(2,-1,-1,0)
42.05	2.1489	96.4	(1,0,-1,3)
43.24	2.0923	26.8	(2,0,-2,0)
44.59	2.0320	100.0	(2,-1,-1,2)
44.98	2.0156	91.2	(2,0,-2,1)
48.47	1.8782	12.4	(0,0,0,4)
49.89	1.8279	3.5	(2,0,-2,2)
53.47	1.7135	2.7	(1,0,-1,4)
63.86	1.4577	7.9	(3,-1,-2,2)
66.07	1.4142	6.1	(1,0,-1,5)
66.95	1.3977	2.4	(2,0,-2,4)
67.10	1.3948	7.0	(3,0,-3,0)
70.41	1.3372	12.2	(3,-1,-2,3)
70.41	1.3372	24.4	(2,1,-3,3)
72.25	1.3076	22.5	(3,0,-3,2)
76.00	1.2522	4.6	(0,0,0,6)
78.35	1.2205	33.2	(2,0,-2,5)
79.17	1.2098	2.5	(3,-1,-2,4)
79.32	1.2080	8.8	(4,-2,-2,0)
79.32	1.2080	17.5	(2,2,-4,0)
79.98	1.1996	1.4	(1,0,-1,6)
88.09	1.1089	2.2	(4,-1,-3,2)

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Energy Properties

Formation Energy/atom

-0.42858

eV/atom

Energy/atom

-8.26661

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.6633

eV/atom

Volume/atom

12.66

Å³

c/a Ratio

1.5549

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

225.621

GPa

G_VRH

114.307

GPa

Young's Modulus E

293.376

GPa

Poisson Ratio ν

0.283

Pugh Ratio K/G

1.974

Vickers Hardness Est.

11.438

GPa

Ductility

Brittle

Anisotropy

0.227

Lame λ

149.416

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Co · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.167

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

0.4438

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.575%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1345

smaller = more stable mixing

VEC

6.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-39.444

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.728

Family

Co-based Alloy

Matrix Element

Co · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.2270

Homogeneous Poisson ν

0.2830

Debye Temperature

520.7

Sound Velocity

4,077.5

m/s

Homogeneity

0.2830

Related Tasks

Related computation task IDs (5)

aaadneqv aaadswgc aaaeklen aaaerigi aaafiydt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10366

Reference Citation

The crystal structure and related material properties of Nb2Co3Si were obtained from the Materials Project database (MP-ID: mp-10366, 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_Nb2Co3Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.83185863
_cell_length_b   4.83185848
_cell_length_c   7.51294504
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000112
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2Co3Si
_chemical_formula_sum   'Nb4 Co6 Si2'
_cell_volume   151.90401861
_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
  Nb  Nb0  1  0.66666700  0.33333300  0.93976477  1.0
  Nb  Nb1  1  0.33333300  0.66666700  0.43976477  1.0
  Nb  Nb2  1  0.66666700  0.33333300  0.56023523  1.0
  Nb  Nb3  1  0.33333300  0.66666700  0.06023523  1.0
  Co  Co4  1  0.16959056  0.83040944  0.75000000  1.0
  Co  Co5  1  0.66081888  0.83040944  0.75000000  1.0
  Co  Co6  1  0.83040944  0.16959056  0.25000000  1.0
  Co  Co7  1  0.16959056  0.33918112  0.75000000  1.0
  Co  Co8  1  0.83040944  0.66081888  0.25000000  1.0
  Co  Co9  1  0.33918112  0.16959056  0.25000000  1.0
  Si  Si10  1  0.00000000  0.00000000  0.50000000  1.0
  Si  Si11  1  0.00000000  0.00000000  0.00000000  1.0

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