Ti2SiH

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3200822 · Space group: I4/mcm (#140)

Materials Project API

Basic Information

Formula

Ti2SiH

MP-ID

mp-3200822

Elements

Sites

Density

4.3199

g/cm³

Volume

95.97

Å³

Cell a

5.0358

Cell b

5.0358

Cell c

5.0358

α Angle

104.65

β Angle

104.65

γ Angle

119.61

Space Group

I4/mcm

Point Group

4/mmm

Crystal System

Tetragonal

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
29.01	3.0777	1.4	(1,-1,1)
35.44	2.5328	11.6	(1,1,-1)
37.17	2.4187	100.0	(2,-1,0)
41.24	2.1892	20.2	(1,1,-2)
41.49	2.1763	4.1	(0,0,2)
41.49	2.1763	4.1	(2,-2,0)
46.43	1.9557	25.1	(2,0,-2)
46.66	1.9465	28.4	(1,-1,2)
59.93	1.5434	1.3	(3,-1,-2)
64.19	1.4508	1.7	(0,0,3)
64.19	1.4508	1.7	(3,-3,0)
64.77	1.4393	4.2	(2,1,-3)
64.77	1.4393	12.5	(3,0,-2)
65.14	1.4320	4.9	(2,-1,-3)
65.14	1.4320	8.1	(3,-2,-2)
68.13	1.3764	2.2	(1,-1,3)
68.13	1.3764	2.2	(3,-3,1)
71.77	1.3152	9.0	(3,-1,-3)
75.00	1.2664	4.0	(2,2,-2)
75.52	1.2589	3.8	(1,1,-4)
75.52	1.2589	11.4	(1,1,2)
87.15	1.1185	4.1	(3,0,-4)
87.15	1.1185	1.4	(0,3,1)
87.48	1.1150	2.1	(2,-1,-4)

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Energy Properties

Formation Energy/atom

-0.75063

eV/atom

Energy/atom

-10.27673

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-10.2767

eV/atom

Volume/atom

12.00

Å³

c/a Ratio

1.0000

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

0.250

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

0.3447

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

45.890%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2762

smaller = more stable mixing

VEC

3.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-35.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.634

Family

Ti-based Alloy

Matrix Element

Ti · 0.500

Related Tasks

Related computation task IDs (1)

aaahacyo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3200822

Reference Citation

The crystal structure and related material properties of Ti2SiH were obtained from the Materials Project database (MP-ID: mp-3200822, 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_Ti2SiH
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03584157
_cell_length_b   5.03584153
_cell_length_c   5.03584210
_cell_angle_alpha   104.65324712
_cell_angle_beta   104.65324644
_cell_angle_gamma   119.60797479
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti2SiH
_chemical_formula_sum   'Ti4 Si2 H2'
_cell_volume   95.96621342
_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  0.16173682  0.66173682  0.82347564  1.0
  Ti  Ti1  1  0.83826318  0.33826318  0.17652436  1.0
  Ti  Ti2  1  0.33826318  0.16173682  0.50000000  1.0
  Ti  Ti3  1  0.66173682  0.83826318  0.50000000  1.0
  Si  Si4  1  0.25000000  0.25000000  0.00000000  1.0
  Si  Si5  1  0.75000000  0.75000000  0.00000000  1.0
  H  H6  1  0.75000000  0.25000000  0.50000000  1.0
  H  H7  1  0.25000000  0.75000000  0.50000000  1.0

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