Ti4Si3TcH

High-Entropy Materials HEA

MP-ID: mp-3292552 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

Ti4Si3TcH

MP-ID

mp-3292552

Elements

Sites

Density

5.2480

g/cm³

Volume

237.14

Å³

Cell a

7.3702

Cell b

7.3702

Cell c

5.0410

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-31m

Point Group

-3m

Crystal System

Trigonal

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
13.87	6.3828	25.5	(1,0,-1,0)
17.59	5.0410	9.6	(0,0,0,1)
22.47	3.9560	10.2	(1,0,-1,1)
24.15	3.6851	21.3	(2,-1,-1,0)
27.96	3.1914	18.4	(2,0,-2,0)
30.04	2.9750	18.9	(2,-1,-1,1)
33.23	2.6965	1.7	(2,0,-2,1)
35.62	2.5205	3.3	(0,0,0,2)
37.27	2.4125	16.3	(2,1,-3,0)
37.27	2.4125	32.6	(3,-1,-2,0)
38.40	2.3443	31.0	(1,0,-1,2)
41.50	2.1761	80.5	(3,-1,-2,1)
42.49	2.1276	55.8	(3,0,-3,0)
43.50	2.0804	100.0	(2,-1,-1,2)
45.88	1.9780	5.3	(2,0,-2,2)
45.88	1.9780	2.6	(2,-2,0,2)
46.32	1.9602	3.5	(3,0,-3,1)
46.32	1.9602	1.7	(3,-3,0,1)
49.47	1.8426	5.6	(4,-2,-2,0)
51.63	1.7703	5.1	(4,-1,-3,0)
52.91	1.7306	6.4	(4,-2,-2,1)
54.97	1.6703	6.9	(4,-1,-3,1)
56.61	1.6258	3.6	(3,0,-3,2)
60.56	1.5289	3.0	(2,-1,-1,3)

Get direct link

Energy Properties

Formation Energy/atom

-0.80408

eV/atom

Energy/atom

-12.74765

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.7477

eV/atom

Volume/atom

13.17

Å³

c/a Ratio

0.6840

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.9267

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.012340

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ti · 0.444

Element Family

3d-TM

Solute Fraction

0.556

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2149

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.1006

J/mol·K

Ω Parameter

0.4131

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

30.093%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2271

smaller = more stable mixing

VEC

3.778

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-41.481

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8764

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfiqq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292552

Reference Citation

The crystal structure and related material properties of Ti4Si3TcH were obtained from the Materials Project database (MP-ID: mp-3292552, 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_Ti4Si3TcH
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.37022758
_cell_length_b   7.37022750
_cell_length_c   5.04095114
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999589
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti4Si3TcH
_chemical_formula_sum   'Ti8 Si6 Tc2 H2'
_cell_volume   237.14006243
_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  0.66666700  0.33333300  0.50000000  1.0
  Ti  Ti1  1  0.33333300  0.66666700  0.50000000  1.0
  Ti  Ti2  1  0.24393872  1.00000000  0.25696582  1.0
  Ti  Ti3  1  0.75606128  0.00000000  0.74303418  1.0
  Ti  Ti4  1  1.00000000  0.24393872  0.25696582  1.0
  Ti  Ti5  1  0.00000000  0.75606128  0.74303418  1.0
  Ti  Ti6  1  0.75606128  0.75606128  0.25696582  1.0
  Ti  Ti7  1  0.24393872  0.24393872  0.74303418  1.0
  Si  Si8  1  0.60291192  0.00000000  0.23626871  1.0
  Si  Si9  1  0.39708808  1.00000000  0.76373129  1.0
  Si  Si10  1  0.00000000  0.60291192  0.23626871  1.0
  Si  Si11  1  1.00000000  0.39708808  0.76373129  1.0
  Si  Si12  1  0.39708808  0.39708808  0.23626871  1.0
  Si  Si13  1  0.60291192  0.60291192  0.76373129  1.0
  Tc  Tc14  1  0.33333300  0.66666700  0.00000000  1.0
  Tc  Tc15  1  0.66666700  0.33333300  0.00000000  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