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Ta5Si3

Traditional Materials TRA

MP-ID: mp-10203 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Ta5Si3
MP-ID
mp-10203
Elements
2
Sites
16
Density
12.6710
g/cm³
Volume
259.22
ų
Cell a
7.5294
Å
Cell b
7.5294
Å
Cell c
5.2798
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mcm
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
Hexagonal P
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
23.63 3.7647 13.6 (2,-1,-1,0)
27.36 3.2603 42.1 (2,0,-2,0)
29.13 3.0653 39.4 (2,-1,-1,1)
29.13 3.0653 19.7 (1,1,-2,1)
33.96 2.6399 5.8 (0,0,0,2)
36.46 2.4646 18.7 (3,-2,-1,0)
36.46 2.4646 37.5 (3,-1,-2,0)
36.73 2.4470 49.1 (1,0,-1,2)
40.39 2.2332 100.0 (3,-1,-2,1)
41.55 2.1735 44.4 (3,0,-3,0)
41.79 2.1614 89.3 (2,-1,-1,2)
48.35 1.8823 1.7 (4,-2,-2,0)
54.70 1.6780 3.2 (3,0,-3,2)
56.45 1.6302 2.2 (4,-4,0,0)
56.45 1.6302 4.4 (4,0,-4,0)
57.83 1.5943 9.0 (2,-1,-1,3)
60.40 1.5326 28.7 (4,-2,-2,2)
62.04 1.4959 8.1 (5,-2,-3,0)
62.22 1.4920 11.4 (4,-1,-3,2)
62.22 1.4920 5.7 (3,1,-4,2)
64.77 1.4393 18.9 (5,-2,-3,1)
65.13 1.4322 8.2 (3,-2,-1,3)
65.13 1.4322 16.4 (3,-1,-2,3)
65.61 1.4229 7.4 (5,-4,-1,0)
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Energy Properties

Formation Energy/atom
-0.54082
eV/atom
Energy/atom
-34.20088
eV/atom
Energy above Hull
0.1142
eV/atom
Uncorrected Energy
-9.9492
eV/atom
Volume/atom
16.20
ų
c/a Ratio
0.7012

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0125
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000050
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ta · 0.625
Element Family
N/A
Solute Fraction
0.375
Interstitial Fraction
0.375

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.603
Family
Binary Alloy
Matrix Element
Ta · 0.625

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-10203
Reference Citation

The crystal structure and related material properties of Ta5Si3 were obtained from the Materials Project database (MP-ID: mp-10203, 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_Ta5Si3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.52935637
_cell_length_b   7.52935637
_cell_length_c   5.27979700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000327
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta5Si3
_chemical_formula_sum   'Ta10 Si6'
_cell_volume   259.21704099
_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
  Ta  Ta0  1  0.00000000  0.75420700  0.75000000  1.0
  Ta  Ta1  1  0.00000000  0.24579300  0.25000000  1.0
  Ta  Ta2  1  0.75420700  0.75420700  0.25000000  1.0
  Ta  Ta3  1  0.75420700  0.00000000  0.75000000  1.0
  Ta  Ta4  1  0.24579300  0.24579300  0.75000000  1.0
  Ta  Ta5  1  0.24579300  0.00000000  0.25000000  1.0
  Ta  Ta6  1  0.33333300  0.66666700  0.50000000  1.0
  Ta  Ta7  1  0.66666700  0.33333300  0.00000000  1.0
  Ta  Ta8  1  0.66666700  0.33333300  0.50000000  1.0
  Ta  Ta9  1  0.33333300  0.66666700  0.00000000  1.0
  Si  Si10  1  0.39543100  0.00000000  0.75000000  1.0
  Si  Si11  1  0.39543100  0.39543100  0.25000000  1.0
  Si  Si12  1  0.00000000  0.60456900  0.25000000  1.0
  Si  Si13  1  0.00000000  0.39543100  0.75000000  1.0
  Si  Si14  1  0.60456900  0.60456900  0.75000000  1.0
  Si  Si15  1  0.60456900  0.00000000  0.25000000  1.0
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