Ti3Cr2Si3H

High-Entropy Materials HEA

MP-ID: mp-3292484 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

Ti3Cr2Si3H

MP-ID

mp-3292484

Elements

Sites

Density

5.0796

g/cm³

Volume

217.63

Å³

Cell a

7.2116

Cell b

7.2116

Cell c

4.8319

α Angle

90.00

β Angle

90.00

γ Angle

120.00

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
14.18	6.2455	7.9	(1,0,-1,0)
24.69	3.6058	5.4	(2,-1,-1,0)
28.59	3.1227	10.4	(2,0,-2,0)
30.94	2.8898	6.4	(2,-1,-1,1)
37.22	2.4159	9.4	(0,0,0,2)
38.12	2.3606	46.2	(3,-1,-2,0)
40.01	2.2532	16.0	(1,-1,0,2)
40.01	2.2532	8.0	(1,0,-1,2)
42.63	2.1210	100.0	(3,-1,-2,1)
43.47	2.0818	42.1	(3,0,-3,0)
45.18	2.0071	78.1	(2,-1,-1,2)
47.59	1.9108	5.8	(2,0,-2,2)
50.63	1.8029	2.8	(4,-2,-2,0)
52.85	1.7322	1.7	(4,-3,-1,0)
52.85	1.7322	1.7	(4,-1,-3,0)
54.31	1.6892	1.2	(2,-4,2,1)
54.31	1.6892	2.4	(4,-2,-2,1)
56.43	1.6306	5.4	(4,-1,-3,1)
56.43	1.6306	1.1	(3,1,-4,1)
59.17	1.5614	2.4	(4,0,-4,0)
64.49	1.4449	16.6	(4,-2,-2,2)
66.41	1.4077	3.6	(4,-1,-3,2)
68.28	1.3737	8.1	(5,-2,-3,1)
68.90	1.3629	4.1	(5,-4,-1,0)

Get direct link

Energy Properties

Formation Energy/atom

-0.59504

eV/atom

Energy/atom

-11.56575

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.5658

eV/atom

Volume/atom

12.09

Å³

c/a Ratio

0.6700

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0127

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000060

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ti · 0.333

Element Family

3d-TM

Solute Fraction

0.667

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3108

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.8979

J/mol·K

Ω Parameter

0.4102

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

29.802%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2154

smaller = more stable mixing

VEC

4.111

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-45.037

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9455

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfioa

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292484

Reference Citation

The crystal structure and related material properties of Ti3Cr2Si3H were obtained from the Materials Project database (MP-ID: mp-3292484, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Ti3Cr2Si3H
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.21162815
_cell_length_b   7.21162838
_cell_length_c   4.83186331
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000345
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3Cr2Si3H
_chemical_formula_sum   'Ti6 Cr4 Si6 H2'
_cell_volume   217.62657166
_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  0.24188737  0.00000000  0.25000000  1.0
  Ti  Ti1  1  0.75811263  1.00000000  0.75000000  1.0
  Ti  Ti2  1  0.00000000  0.24188737  0.25000000  1.0
  Ti  Ti3  1  1.00000000  0.75811263  0.75000000  1.0
  Ti  Ti4  1  0.75811263  0.75811263  0.25000000  1.0
  Ti  Ti5  1  0.24188737  0.24188737  0.75000000  1.0
  Cr  Cr6  1  0.33333300  0.66666700  0.00000000  1.0
  Cr  Cr7  1  0.66666700  0.33333300  0.00000000  1.0
  Cr  Cr8  1  0.66666700  0.33333300  0.50000000  1.0
  Cr  Cr9  1  0.33333300  0.66666700  0.50000000  1.0
  Si  Si10  1  0.59559025  0.00000000  0.25000000  1.0
  Si  Si11  1  0.40440975  0.00000000  0.75000000  1.0
  Si  Si12  1  0.00000000  0.59559025  0.25000000  1.0
  Si  Si13  1  0.00000000  0.40440975  0.75000000  1.0
  Si  Si14  1  0.40440975  0.40440975  0.25000000  1.0
  Si  Si15  1  0.59559025  0.59559025  0.75000000  1.0
  H  H16  1  0.00000000  0.00000000  0.00000000  1.0
  H  H17  1  0.00000000  0.00000000  0.50000000  1.0

Get direct link