Ta5Si3
传统材料 TRAMP-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
hP
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 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) |
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
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ta · 0.625
Element Family
N/A
Solute Fraction
0.375
Interstitial Fraction
0.375
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
3D Crystal Structure Rendering
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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
