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Ta(TiSi)4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3297799 · Space group: P4_12_12 (#92)

Basic Information

Formula
Ta(TiSi)4
MP-ID
mp-3297799
Elements
3
Sites
36
Density
5.8694
g/cm³
Volume
548.59
ų
Cell a
6.6936
Å
Cell b
6.6936
Å
Cell c
12.2442
Å
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
Tetragonal P
Stability
Yes
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
15.08 5.8732 100.0 (1,0,1)
18.75 4.7331 4.8 (1,1,0)
19.65 4.5175 32.1 (1,0,2)
20.11 4.4147 15.1 (1,1,1)
23.76 3.7445 40.6 (1,1,2)
25.56 3.4847 25.2 (1,0,3)
26.64 3.3468 6.4 (2,0,0)
27.63 3.2284 12.9 (2,0,1)
28.89 3.0909 18.7 (1,1,3)
29.17 3.0611 10.8 (0,0,4)
29.85 2.9935 23.7 (2,1,0)
30.44 2.9366 3.3 (2,0,2)
30.75 2.9078 29.6 (2,1,1)
32.15 2.7838 1.0 (1,0,4)
34.66 2.5880 23.5 (2,0,3)
34.91 2.5703 5.0 (1,1,4)
37.25 2.4138 71.3 (2,1,3)
38.02 2.3665 1.1 (2,2,0)
38.75 2.3235 64.9 (2,2,1)
39.17 2.2998 16.8 (1,0,5)
39.91 2.2588 10.3 (2,0,4)
40.88 2.2074 17.1 (2,2,2)
41.52 2.1750 55.3 (1,1,5)
42.23 2.1402 43.0 (2,1,4)
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Energy Properties

Formation Energy/atom
-0.79960
eV/atom
Energy/atom
-15.84826
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-15.8483
eV/atom
Volume/atom
15.24
ų
c/a Ratio
1.8293

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0049
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų

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
0.444

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9650
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.0227
J/mol·K
Ω Parameter
0.2442
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.090%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1832
smaller = more stable mixing
VEC
4.111
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-64.988
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8783
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.679
Family
Ti-rich Multi-Component
Matrix Element
Ti · 0.444

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3297799
Reference Citation

The crystal structure and related material properties of Ta(TiSi)4 were obtained from the Materials Project database (MP-ID: mp-3297799, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Ta(TiSi)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.69354848
_cell_length_b   6.69354848
_cell_length_c   12.24422178
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta(TiSi)4
_chemical_formula_sum   'Ta4 Ti16 Si16'
_cell_volume   548.58510708
_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
  Ta  Ta0  1  0.17045834  0.17045834  0.00000000  1.0
  Ta  Ta1  1  0.32954166  0.67045834  0.25000000  1.0
  Ta  Ta2  1  0.67045834  0.32954166  0.75000000  1.0
  Ta  Ta3  1  0.82954166  0.82954166  0.50000000  1.0
  Ti  Ti4  1  0.99471493  0.15002887  0.62143881  1.0
  Ti  Ti5  1  0.34997113  0.49471493  0.87143881  1.0
  Ti  Ti6  1  0.65002887  0.50528507  0.37143881  1.0
  Ti  Ti7  1  0.49471493  0.34997113  0.12856119  1.0
  Ti  Ti8  1  0.50528507  0.65002887  0.62856119  1.0
  Ti  Ti9  1  0.00528507  0.84997113  0.12143881  1.0
  Ti  Ti10  1  0.15002887  0.99471493  0.37856119  1.0
  Ti  Ti11  1  0.84997113  0.00528507  0.87856119  1.0
  Ti  Ti12  1  0.00498173  0.34271223  0.21963176  1.0
  Ti  Ti13  1  0.15728777  0.50498173  0.46963176  1.0
  Ti  Ti14  1  0.84271223  0.49501827  0.96963176  1.0
  Ti  Ti15  1  0.50498173  0.15728777  0.53036824  1.0
  Ti  Ti16  1  0.49501827  0.84271223  0.03036824  1.0
  Ti  Ti17  1  0.99501827  0.65728777  0.71963176  1.0
  Ti  Ti18  1  0.34271223  0.00498173  0.78036824  1.0
  Ti  Ti19  1  0.65728777  0.99501827  0.28036824  1.0
  Si  Si20  1  0.04599368  0.30180358  0.81187953  1.0
  Si  Si21  1  0.19819642  0.54599368  0.06187953  1.0
  Si  Si22  1  0.80180358  0.45400632  0.56187953  1.0
  Si  Si23  1  0.54599368  0.19819642  0.93812047  1.0
  Si  Si24  1  0.45400632  0.80180358  0.43812047  1.0
  Si  Si25  1  0.95400632  0.69819642  0.31187953  1.0
  Si  Si26  1  0.30180358  0.04599368  0.18812047  1.0
  Si  Si27  1  0.69819642  0.95400632  0.68812047  1.0
  Si  Si28  1  0.29225997  0.35975744  0.67206200  1.0
  Si  Si29  1  0.14024256  0.79225997  0.92206200  1.0
  Si  Si30  1  0.85975744  0.20774003  0.42206200  1.0
  Si  Si31  1  0.79225997  0.14024256  0.07793800  1.0
  Si  Si32  1  0.20774003  0.85975744  0.57793800  1.0
  Si  Si33  1  0.70774003  0.64024256  0.17206200  1.0
  Si  Si34  1  0.35975744  0.29225997  0.32793800  1.0
  Si  Si35  1  0.64024256  0.70774003  0.82793800  1.0
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