Ti4ReSi3O

High-Entropy Materials HEA

MP-ID: mp-3292504 · Space group: P-31m (#162)

Materials Project API

Basic Information

Formula

Ti4ReSi3O

MP-ID

mp-3292504

Elements

Sites

Density

6.6669

g/cm³

Volume

238.08

Å³

Cell a

7.3552

Cell b

7.3552

Cell c

5.0816

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
13.90	6.3698	41.2	(1,0,-1,0)
17.45	5.0816	44.9	(0,0,0,1)
22.38	3.9724	37.9	(1,0,-1,1)
24.20	3.6776	100.0	(2,-1,-1,0)
28.02	3.1849	13.2	(2,0,-2,0)
28.02	3.1849	6.6	(0,2,-2,0)
29.99	2.9792	48.3	(2,-1,-1,1)
29.99	2.9792	24.1	(1,-2,1,1)
33.20	2.6987	4.2	(2,0,-2,1)
33.20	2.6987	8.3	(2,-2,0,1)
37.35	2.4075	56.9	(3,-1,-2,0)
38.13	2.3600	38.1	(1,0,-1,2)
41.50	2.1757	76.9	(3,-1,-2,1)
42.58	2.1233	23.4	(3,0,-3,0)
42.58	2.1233	46.8	(3,-3,0,0)
43.28	2.0904	97.4	(2,-1,-1,2)
43.28	2.0904	48.7	(1,-2,1,2)
45.68	1.9862	13.7	(2,0,-2,2)
46.35	1.9591	7.8	(3,0,-3,1)
46.35	1.9591	15.6	(3,-3,0,1)
49.57	1.8388	13.0	(4,-2,-2,0)
49.57	1.8388	6.5	(2,-4,2,0)
51.75	1.7667	6.2	(4,-1,-3,0)
51.75	1.7667	3.1	(3,-4,1,0)

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Energy Properties

Formation Energy/atom

-1.27382

eV/atom

Energy/atom

-16.43554

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-16.4355

eV/atom

Volume/atom

13.23

Å³

c/a Ratio

0.6909

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0005

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 · 0.444

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

0.2218

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

21.264%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5666

smaller = more stable mixing

VEC

4.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-82.662

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8764

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfiou

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292504

Reference Citation

The crystal structure and related material properties of Ti4ReSi3O were obtained from the Materials Project database (MP-ID: mp-3292504, 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_Ti4ReSi3O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.35516828
_cell_length_b   7.35516711
_cell_length_c   5.08161322
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999638
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti4ReSi3O
_chemical_formula_sum   'Ti8 Re2 Si6 O2'
_cell_volume   238.07698376
_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  0.23496855  1.00000000  0.74862686  1.0
  Ti  Ti1  1  0.76503145  0.00000000  0.25137314  1.0
  Ti  Ti2  1  0.00000000  0.23496855  0.74862686  1.0
  Ti  Ti3  1  1.00000000  0.76503145  0.25137314  1.0
  Ti  Ti4  1  0.76503145  0.76503145  0.74862686  1.0
  Ti  Ti5  1  0.23496855  0.23496855  0.25137314  1.0
  Ti  Ti6  1  0.33333300  0.66666700  0.50000000  1.0
  Ti  Ti7  1  0.66666700  0.33333300  0.50000000  1.0
  Re  Re8  1  0.66666700  0.33333300  0.00000000  1.0
  Re  Re9  1  0.33333300  0.66666700  0.00000000  1.0
  Si  Si10  1  0.59292208  0.00000000  0.75901965  1.0
  Si  Si11  1  0.40707792  1.00000000  0.24098035  1.0
  Si  Si12  1  1.00000000  0.59292208  0.75901965  1.0
  Si  Si13  1  0.00000000  0.40707792  0.24098035  1.0
  Si  Si14  1  0.40707792  0.40707792  0.75901965  1.0
  Si  Si15  1  0.59292208  0.59292208  0.24098035  1.0
  O  O16  1  0.00000000  0.00000000  0.50000000  1.0
  O  O17  1  0.00000000  0.00000000  0.00000000  1.0

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