InCoSi2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-631694 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

InCoSi2

MP-ID

mp-631694

Elements

Sites

Density

6.0129

g/cm³

Volume

63.50

Å³

Cell a

4.4780

Cell b

4.4780

Cell c

4.4780

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

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 11)

2θ	d (Å)	I	hkl
24.34	3.6563	13.3	(1,1,1)
28.18	3.1664	34.8	(1,1,0)
40.28	2.2390	100.0	(2,1,1)
47.62	1.9094	6.8	(2,2,1)
49.88	1.8282	9.4	(2,2,2)
58.28	1.5832	16.1	(2,2,0)
64.09	1.4529	2.8	(3,2,2)
65.97	1.4161	11.4	(3,2,1)
73.22	1.2927	32.0	(3,3,2)
78.48	1.2188	2.2	(3,3,3)
87.04	1.1195	10.3	(4,2,2)

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Energy Properties

Formation Energy/atom

0.60617

eV/atom

Energy/atom

-12.73392

eV/atom

Energy above Hull

0.9145

eV/atom

Uncorrected Energy

-4.6158

eV/atom

Volume/atom

15.87

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0017

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000030

μB/Å³

Elastic Properties

K_VRH

150.025

GPa

G_VRH

-29.097

GPa

Young's Modulus E

GPa

Poisson Ratio ν

0.604

Pugh Ratio K/G

-5.156

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

0.273

Lame λ

169.423

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

0.7790

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

15.783%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.0497

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-15.457

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.309

Family

Interstitial Alloy

Matrix Element

Si · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.2730

Homogeneous Poisson ν

0.6040

Homogeneity

0.6040

Related Tasks

Related computation task IDs (5)

aaadcnqh aaadnyhh aaadwnpy aaaethyl aaafxdzu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631694

Reference Citation

The crystal structure and related material properties of InCoSi2 were obtained from the Materials Project database (MP-ID: mp-631694, 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_InCoSi2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.47802381
_cell_length_b   4.47802381
_cell_length_c   4.47802381
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   InCoSi2
_chemical_formula_sum   'In1 Co1 Si2'
_cell_volume   63.49568262
_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
  In  In0  1  0.00000000  0.00000000  0.00000000  1.0
  Co  Co1  1  0.50000000  0.50000000  0.50000000  1.0
  Si  Si2  1  0.25000000  0.25000000  0.25000000  1.0
  Si  Si3  1  0.75000000  0.75000000  0.75000000  1.0

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