Ti2SiC

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079908 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Ti2SiC

MP-ID

mp-1079908

Elements

Sites

Density

4.3755

g/cm³

Volume

103.10

Å³

Cell a

3.0493

Cell b

3.0493

Cell c

12.8028

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

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
13.83	6.4014	16.6	(0,0,0,2)
27.87	3.2007	3.4	(0,0,0,4)
33.95	2.6408	9.6	(1,-1,0,0)
33.95	2.6408	19.1	(1,0,-1,0)
34.68	2.5864	2.7	(1,-1,0,1)
34.68	2.5864	5.5	(1,0,-1,1)
40.16	2.2456	50.0	(1,-1,0,3)
40.16	2.2456	100.0	(1,0,-1,3)
42.36	2.1338	22.4	(0,0,0,6)
44.48	2.0370	2.4	(1,-1,0,4)
44.48	2.0370	4.7	(1,0,-1,4)
55.35	1.6597	22.5	(1,0,-1,6)
60.75	1.5247	20.7	(2,-1,-1,0)
60.75	1.5247	10.3	(1,1,-2,0)
61.69	1.5036	4.7	(1,0,-1,7)
71.44	1.3204	1.0	(2,-2,0,0)
71.44	1.3204	2.0	(2,0,-2,0)
74.05	1.2803	1.1	(0,0,0,10)
75.35	1.2614	6.8	(2,-2,0,3)
75.35	1.2614	13.5	(2,0,-2,3)
75.99	1.2524	17.0	(1,0,-1,9)
76.84	1.2405	14.0	(2,-1,-1,6)
76.84	1.2405	7.0	(1,1,-2,6)
86.72	1.1228	1.9	(2,-2,0,6)

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Energy Properties

Formation Energy/atom

-0.84880

eV/atom

Energy/atom

-11.99793

eV/atom

Energy above Hull

0.0312

eV/atom

Uncorrected Energy

-11.9979

eV/atom

Volume/atom

12.89

Å³

c/a Ratio

4.1986

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

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

0.500

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

0.2206

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.543%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4125

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-92.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.698

Family

Ti-based Alloy

Matrix Element

Ti · 0.500

Related Tasks

Related computation task IDs (5)

aaadopdo aaadttdw aaaeprae aaafbiap aaagjscv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079908

Reference Citation

The crystal structure and related material properties of Ti2SiC were obtained from the Materials Project database (MP-ID: mp-1079908, 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…

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Raw CIF Data

# generated using pymatgen
data_Ti2SiC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.04932485
_cell_length_b   3.04932485
_cell_length_c   12.80281248
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001239
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2SiC
_chemical_formula_sum   'Ti4 Si2 C2'
_cell_volume   103.09636385
_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
  Ti  Ti0  1  0.33333300  0.66666700  0.40831327  1.0
  Ti  Ti1  1  0.66666700  0.33333300  0.59170223  1.0
  Ti  Ti2  1  0.66666700  0.33333300  0.90829846  1.0
  Ti  Ti3  1  0.33333300  0.66666700  0.09168789  1.0
  Si  Si4  1  0.33333300  0.66666700  0.74999505  1.0
  Si  Si5  1  0.66666700  0.33333300  0.25000729  1.0
  C  C6  1  -0.00000000  0.00000000  0.49999872  1.0
  C  C7  1  -0.00000000  0.00000000  -0.00000291  1.0

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