Ti3(VSi2)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3295143 · Space group: P4_12_12 (#92)

Materials Project API

Basic Information

Formula

Ti3(VSi2)2

MP-ID

mp-3295143

Elements

Sites

Density

4.6707

g/cm³

Volume

508.86

Å³

Cell a

6.5113

Cell b

6.5113

Cell c

12.0022

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4_12_12

Point Group

422

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
15.48	5.7233	4.5	(1,0,1)
19.28	4.6042	1.3	(1,1,0)
20.12	4.4128	1.4	(1,0,2)
20.66	4.2988	1.6	(1,1,1)
28.41	3.1421	1.0	(2,0,1)
29.58	3.0199	8.7	(1,1,3)
31.26	2.8617	11.1	(2,0,2)
31.62	2.8299	8.7	(2,1,1)
32.87	2.7251	3.1	(1,0,4)
34.23	2.6198	18.6	(2,1,2)
35.55	2.5252	9.2	(2,0,3)
35.72	2.5138	31.8	(1,1,4)
38.23	2.3544	78.3	(2,1,3)
39.13	2.3021	18.5	(2,2,0)
39.87	2.2609	100.0	(2,2,1)
40.03	2.2523	4.7	(1,0,5)
40.90	2.2064	1.8	(2,0,4)
42.04	2.1494	3.6	(2,2,2)
42.47	2.1285	99.6	(1,1,5)
43.30	2.0897	15.9	(2,1,4)
43.98	2.0591	1.7	(3,1,0)
44.38	2.0411	82.5	(3,0,2)
44.65	2.0294	10.3	(3,1,1)
45.46	1.9953	14.4	(2,2,3)

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Energy Properties

Formation Energy/atom

-0.78426

eV/atom

Energy/atom

-12.12731

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-12.1273

eV/atom

Volume/atom

14.14

Å³

c/a Ratio

1.8433

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0023

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

Si · 0.444

Element Family

Metalloid-Nonmetal

Solute Fraction

0.556

Interstitial Fraction

0.444

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0609

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8200

J/mol·K

Ω Parameter

0.2773

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.098%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1643

smaller = more stable mixing

VEC

4.222

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-59.852

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9656

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.482

Family

Si-rich Multi-Component

Matrix Element

Si · 0.444

Related Tasks

Related computation task IDs (1)

aaahfmmh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3295143

Reference Citation

The crystal structure and related material properties of Ti3(VSi2)2 were obtained from the Materials Project database (MP-ID: mp-3295143, 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_Ti3(VSi2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.51130949
_cell_length_b   6.51130949
_cell_length_c   12.00223871
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ti3(VSi2)2
_chemical_formula_sum   'Ti12 V8 Si16'
_cell_volume   508.86072977
_cell_formula_units_Z   4
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  0.00441673  0.33945147  0.21990505  1.0
  Ti  Ti1  1  0.16054853  0.50441673  0.46990505  1.0
  Ti  Ti2  1  0.83945147  0.49558327  0.96990505  1.0
  Ti  Ti3  1  0.50441673  0.16054853  0.53009495  1.0
  Ti  Ti4  1  0.49558327  0.83945147  0.03009495  1.0
  Ti  Ti5  1  0.99558327  0.66054853  0.71990505  1.0
  Ti  Ti6  1  0.33945147  0.00441673  0.78009495  1.0
  Ti  Ti7  1  0.66054853  0.99558327  0.28009495  1.0
  Ti  Ti8  1  0.16549285  0.16549285  0.00000000  1.0
  Ti  Ti9  1  0.33450715  0.66549285  0.25000000  1.0
  Ti  Ti10  1  0.66549285  0.33450715  0.75000000  1.0
  Ti  Ti11  1  0.83450715  0.83450715  0.50000000  1.0
  V  V12  1  0.99368380  0.15572061  0.62141105  1.0
  V  V13  1  0.34427939  0.49368380  0.87141105  1.0
  V  V14  1  0.65572061  0.50631620  0.37141105  1.0
  V  V15  1  0.49368380  0.34427939  0.12858895  1.0
  V  V16  1  0.50631620  0.65572061  0.62858895  1.0
  V  V17  1  0.00631620  0.84427939  0.12141105  1.0
  V  V18  1  0.15572061  0.99368380  0.37858895  1.0
  V  V19  1  0.84427939  0.00631620  0.87858895  1.0
  Si  Si20  1  0.04209606  0.29747737  0.81191444  1.0
  Si  Si21  1  0.20252263  0.54209606  0.06191444  1.0
  Si  Si22  1  0.79747737  0.45790394  0.56191444  1.0
  Si  Si23  1  0.54209606  0.20252263  0.93808556  1.0
  Si  Si24  1  0.45790394  0.79747737  0.43808556  1.0
  Si  Si25  1  0.95790394  0.70252263  0.31191444  1.0
  Si  Si26  1  0.29747737  0.04209606  0.18808556  1.0
  Si  Si27  1  0.70252263  0.95790394  0.68808556  1.0
  Si  Si28  1  0.29010321  0.36827629  0.67234110  1.0
  Si  Si29  1  0.13172371  0.79010321  0.92234110  1.0
  Si  Si30  1  0.86827629  0.20989679  0.42234110  1.0
  Si  Si31  1  0.79010321  0.13172371  0.07765890  1.0
  Si  Si32  1  0.20989679  0.86827629  0.57765890  1.0
  Si  Si33  1  0.70989679  0.63172371  0.17234110  1.0
  Si  Si34  1  0.36827629  0.29010321  0.32765890  1.0
  Si  Si35  1  0.63172371  0.70989679  0.82765890  1.0

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