Ti10Si3As3C2

High-Entropy Materials HEA

MP-ID: mp-3296790 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Ti10Si3As3C2

MP-ID

mp-3296790

Elements

Sites

Density

5.3589

g/cm³

Volume

251.52

Å³

Cell a

7.4910

Cell b

7.4620

Cell c

5.2120

α Angle

90.00

β Angle

90.00

γ Angle

120.31

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Stability

Yes

Packing Fraction

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
13.66	6.4847	39.7	(1,-1,0)
13.69	6.4673	1.3	(1,0,0)
13.75	6.4423	15.7	(0,1,0)
17.01	5.2120	4.8	(0,0,1)
21.88	4.0624	6.3	(1,-1,1)
21.90	4.0582	14.2	(1,0,1)
21.94	4.0520	5.7	(0,1,1)
23.76	3.7455	4.9	(2,-1,0)
23.85	3.7309	2.2	(1,-2,0)
23.91	3.7209	2.9	(1,1,0)
27.51	3.2424	1.7	(2,-2,0)
27.69	3.2211	4.0	(0,2,0)
29.37	3.0416	9.0	(2,-1,1)
29.44	3.0337	4.2	(1,-2,1)
29.50	3.0284	3.7	(1,1,1)
32.52	2.7531	3.2	(2,-2,1)
32.59	2.7478	12.2	(2,0,1)
32.68	2.7401	2.7	(0,2,1)
34.41	2.6060	63.1	(0,0,2)
36.64	2.4528	7.7	(3,-2,0)
36.68	2.4500	14.0	(3,-1,0)
36.74	2.4459	11.1	(2,-3,0)
36.85	2.4391	25.3	(1,-3,0)
36.86	2.4385	17.8	(2,1,0)

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Energy Properties

Formation Energy/atom

-0.95289

eV/atom

Energy/atom

-13.15933

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.1593

eV/atom

Volume/atom

13.97

Å³

c/a Ratio

0.6958

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

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 · 0.556

Element Family

3d-TM

Solute Fraction

0.444

Interstitial Fraction

0.278

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1679

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.7102

J/mol·K

Ω Parameter

0.3563

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.981%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3542

smaller = more stable mixing

VEC

3.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-53.580

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8425

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfoxq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296790

Reference Citation

The crystal structure and related material properties of Ti10Si3As3C2 were obtained from the Materials Project database (MP-ID: mp-3296790, 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_Ti10Si3As3C2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.49098631
_cell_length_b   7.46196418
_cell_length_c   5.21194686
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.30553704
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti10Si3As3C2
_chemical_formula_sum   'Ti10 Si3 As3 C2'
_cell_volume   251.52283554
_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  0.33361980  0.66623956  0.99857506  1.0
  Ti  Ti1  1  0.66634396  0.33396350  0.99857723  1.0
  Ti  Ti2  1  0.66634396  0.33396350  0.50142277  1.0
  Ti  Ti3  1  0.33361980  0.66623956  0.50142494  1.0
  Ti  Ti4  1  0.23021237  0.00335500  0.25000000  1.0
  Ti  Ti5  1  0.77103258  0.99964073  0.75000000  1.0
  Ti  Ti6  1  0.00455584  0.23154879  0.25000000  1.0
  Ti  Ti7  1  0.99537336  0.76725960  0.75000000  1.0
  Ti  Ti8  1  0.76926134  0.76790212  0.25000000  1.0
  Ti  Ti9  1  0.22958278  0.23362329  0.75000000  1.0
  Si  Si10  1  0.99990659  0.40407164  0.75000000  1.0
  Si  Si11  1  0.41060692  0.41085389  0.25000000  1.0
  Si  Si12  1  0.58986198  0.59010186  0.75000000  1.0
  As  As13  1  0.60000131  0.00036804  0.25000000  1.0
  As  As14  1  0.39965813  0.00016319  0.75000000  1.0
  As  As15  1  0.00015306  0.59197270  0.25000000  1.0
  C  C16  1  0.99993210  0.99936551  0.00014032  1.0
  C  C17  1  0.99993210  0.99936551  0.49985968  1.0

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