Ti2CoSi

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-999060 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

Ti2CoSi

MP-ID

mp-999060

Elements

Sites

Density

5.5386

g/cm³

Volume

54.79

Å³

Cell a

4.2633

Cell b

4.2633

Cell c

4.2633

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

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 8)

2θ	d (Å)	I	hkl
25.59	3.4809	4.4	(1,1,1)
29.63	3.0146	4.5	(1,1,0)
42.40	2.1316	100.0	(2,1,1)
50.19	1.8179	2.0	(2,2,1)
52.58	1.7405	1.1	(2,2,2)
61.52	1.5073	15.1	(2,2,0)
69.76	1.3482	1.2	(3,2,1)
77.57	1.2307	29.3	(3,3,2)

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Energy Properties

Formation Energy/atom

-0.36184

eV/atom

Energy/atom

-12.33271

eV/atom

Energy above Hull

0.3079

eV/atom

Uncorrected Energy

-7.4453

eV/atom

Volume/atom

13.70

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.0008

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.054770

μB/Å³

Elastic Properties

K_VRH

154.865

GPa

G_VRH

54.714

GPa

Young's Modulus E

146.848

GPa

Poisson Ratio ν

0.342

Pugh Ratio K/G

2.830

Vickers Hardness Est.

3.154

GPa

Ductility

Brittle

Anisotropy

0.005

Lame λ

118.389

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ti · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.250

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

0.2746

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.928%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1751

smaller = more stable mixing

VEC

5.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-57.750

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.474

Family

Ti-based Alloy

Matrix Element

Ti · 0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0050

Homogeneous Poisson ν

0.3420

Debye Temperature

439.1

Sound Velocity

3,529.9

m/s

Homogeneity

0.3420

Related Tasks

Related computation task IDs (5)

aaacisbd aaadwlst aaadycna aaaettkc aaafxchj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-999060

Reference Citation

The crystal structure and related material properties of Ti2CoSi were obtained from the Materials Project database (MP-ID: mp-999060, 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_Ti2CoSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.26326134
_cell_length_b   4.26326134
_cell_length_c   4.26326134
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2CoSi
_chemical_formula_sum   'Ti2 Co1 Si1'
_cell_volume   54.79120710
_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
  Ti  Ti0  1  0.00000000  0.00000000  0.00000000  1.0
  Ti  Ti1  1  0.25000000  0.25000000  0.25000000  1.0
  Co  Co2  1  0.50000000  0.50000000  0.50000000  1.0
  Si  Si3  1  0.75000000  0.75000000  0.75000000  1.0

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