Ti5Si3C

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-995201 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Ti5Si3C

MP-ID

mp-995201

Elements

Sites

Density

4.4925

g/cm³

Volume

248.09

Å³

Cell a

5.1563

Cell b

7.4537

Cell c

7.4537

α Angle

120.00

β Angle

90.00

γ Angle

90.00

Space Group

P6_3/mcm

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
23.88	3.7269	9.4	(0,2,-2,-1)
27.64	3.2276	5.0	(0,2,-2,-2)
29.57	3.0205	6.0	(1,2,-3,-1)
34.80	2.5781	14.8	(2,0,-2,0)
36.84	2.4398	50.6	(0,3,-3,-2)
37.57	2.3942	27.1	(2,1,-3,-1)
40.92	2.2054	96.1	(1,3,-4,-2)
40.92	2.2054	48.1	(1,2,-3,1)
41.99	2.1517	14.4	(0,3,-3,-3)
41.99	2.1517	28.8	(0,3,-3,0)
42.64	2.1203	100.0	(2,2,-4,-1)
45.00	2.0144	5.1	(2,2,-4,-2)
48.88	1.8634	3.3	(0,4,-4,-2)
51.01	1.7903	3.6	(0,4,-4,-3)
51.58	1.7721	2.3	(2,3,-5,-2)
52.19	1.7525	9.2	(1,4,-5,-2)
54.24	1.6913	3.7	(1,4,-5,-3)
54.24	1.6913	1.8	(1,3,-4,1)
55.64	1.6520	2.9	(2,3,-5,-3)
57.07	1.6138	4.2	(0,4,-4,-4)
61.39	1.5102	14.7	(2,4,-6,-2)
61.39	1.5102	7.4	(2,2,-4,2)
63.23	1.4705	1.7	(2,4,-6,-3)
65.59	1.4234	7.7	(1,5,-6,-3)

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Energy Properties

Formation Energy/atom

-0.85667

eV/atom

Energy/atom

-12.07415

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.0742

eV/atom

Volume/atom

13.78

Å³

c/a Ratio

1.4456

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

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ti · 0.556

Element Family

3d-TM

Solute Fraction

0.444

Interstitial Fraction

0.444

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9369

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.7893

J/mol·K

Ω Parameter

0.2005

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.789%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3203

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-80.247

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8528

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.773

Family

Ti-based Alloy

Matrix Element

Ti · 0.556

Related Tasks

Related computation task IDs (2)

aaaceqno aaaekmzn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-995201

Reference Citation

The crystal structure and related material properties of Ti5Si3C were obtained from the Materials Project database (MP-ID: mp-995201, 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_Ti5Si3C
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15627526
_cell_length_b   7.45373096
_cell_length_c   7.45373096
_cell_angle_alpha   120.00000466
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti5Si3C
_chemical_formula_sum   'Ti10 Si6 C2'
_cell_volume   248.09278325
_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  0.00000000  0.66666700  0.33333400  1.0
  Ti  Ti1  1  0.00000000  0.33333300  0.66666600  1.0
  Ti  Ti2  1  0.50000000  0.33333300  0.66666600  1.0
  Ti  Ti3  1  0.50000000  0.66666700  0.33333400  1.0
  Ti  Ti4  1  0.75000000  0.76768192  0.76768192  1.0
  Ti  Ti5  1  0.25000000  0.23231808  0.23231808  1.0
  Ti  Ti6  1  0.75000000  -0.00000000  0.23231808  1.0
  Ti  Ti7  1  0.25000000  0.00000000  0.76768192  1.0
  Ti  Ti8  1  0.75000000  0.23231808  -0.00000000  1.0
  Ti  Ti9  1  0.25000000  0.76768192  0.00000000  1.0
  Si  Si10  1  0.75000000  0.40648547  0.40648547  1.0
  Si  Si11  1  0.25000000  0.59351453  0.59351453  1.0
  Si  Si12  1  0.75000000  0.00000000  0.59351453  1.0
  Si  Si13  1  0.25000000  -0.00000000  0.40648547  1.0
  Si  Si14  1  0.75000000  0.59351453  0.00000000  1.0
  Si  Si15  1  0.25000000  0.40648547  -0.00000000  1.0
  C  C16  1  -0.00000000  -0.00000000  -0.00000000  1.0
  C  C17  1  0.50000000  -0.00000000  -0.00000000  1.0

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