Basic Information
Formula
Ta2V3Si
MP-ID
mp-1095672
Elements
3
Sites
12
Density
10.3005
g/cm³
Volume
175.01
ų
Cell a
4.9161
Å
Cell b
4.9161
Å
Cell c
8.3619
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
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 |
|---|---|---|---|
| 20.87 | 4.2574 | 17.4 | (1,-1,0,0) |
| 20.87 | 4.2574 | 34.8 | (1,0,-1,0) |
| 21.25 | 4.1809 | 17.3 | (0,0,0,2) |
| 23.45 | 3.7940 | 23.7 | (1,0,-1,1) |
| 29.95 | 2.9830 | 12.9 | (1,-1,0,2) |
| 29.95 | 2.9830 | 25.8 | (1,0,-1,2) |
| 36.56 | 2.4580 | 60.3 | (2,-1,-1,0) |
| 36.56 | 2.4580 | 30.1 | (1,1,-2,0) |
| 38.61 | 2.3320 | 50.0 | (1,-1,0,3) |
| 38.61 | 2.3320 | 100.0 | (1,0,-1,3) |
| 42.47 | 2.1287 | 8.9 | (2,-2,0,0) |
| 42.47 | 2.1287 | 17.8 | (2,0,-2,0) |
| 42.67 | 2.1190 | 77.0 | (2,-1,-1,2) |
| 42.67 | 2.1190 | 38.5 | (1,1,-2,2) |
| 43.28 | 2.0905 | 5.6 | (0,0,0,4) |
| 43.89 | 2.0629 | 19.1 | (2,-2,0,1) |
| 43.89 | 2.0629 | 38.2 | (2,0,-2,1) |
| 48.51 | 1.8765 | 1.4 | (1,0,-1,4) |
| 54.22 | 1.6918 | 4.6 | (2,-2,0,3) |
| 54.22 | 1.6918 | 9.1 | (2,0,-2,3) |
| 57.25 | 1.6092 | 4.3 | (3,-1,-2,0) |
| 57.25 | 1.6092 | 2.1 | (2,1,-3,0) |
| 58.40 | 1.5802 | 1.8 | (3,-2,-1,1) |
| 58.40 | 1.5802 | 1.8 | (3,-1,-2,1) |
Energy Properties
Formation Energy/atom
-0.36140
eV/atom
Energy/atom
-25.06576
eV/atom
Energy above Hull
0.0108
eV/atom
Uncorrected Energy
-25.0658
eV/atom
Volume/atom
14.58
ų
c/a Ratio
1.7009
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
V · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.167
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.676
Family
Interstitial Alloy
Matrix Element
V · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1095672
Reference Citation
The crystal structure and related material properties of Ta2V3Si were obtained from the Materials Project database (MP-ID: mp-1095672, 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_Ta2V3Si
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.91604769
_cell_length_b 4.91604769
_cell_length_c 8.36186301
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001894
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta2V3Si
_chemical_formula_sum 'Ta4 V6 Si2'
_cell_volume 175.01117124
_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 0.33333300 0.66666700 0.93835556 1.0
Ta Ta1 1 0.66666700 0.33333300 0.06164444 1.0
Ta Ta2 1 0.66666700 0.33333300 0.43835556 1.0
Ta Ta3 1 0.33333300 0.66666700 0.56164444 1.0
V V4 1 0.17060173 0.82939827 0.25000000 1.0
V V5 1 0.17060173 0.34120247 0.25000000 1.0
V V6 1 0.65879753 0.82939827 0.25000000 1.0
V V7 1 0.82939827 0.17060173 0.75000000 1.0
V V8 1 0.82939827 0.65879753 0.75000000 1.0
V V9 1 0.34120247 0.17060173 0.75000000 1.0
Si Si10 1 -0.00000000 0.00000000 0.50000000 1.0
Si Si11 1 -0.00000000 0.00000000 -0.00000000 1.0
