Ta2Ni
传统材料 TRAMP-ID: mp-1101992 · Space group: P6_3/mcm (#193)
Basic Information
Formula
Ta2Ni
MP-ID
mp-1101992
Elements
2
Sites
12
Density
14.3278
g/cm³
Volume
194.98
ų
Cell a
4.8959
Å
Cell b
4.8959
Å
Cell c
9.3929
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 |
|---|---|---|---|
| 18.90 | 4.6964 | 18.5 | (0,0,0,2) |
| 20.95 | 4.2399 | 7.2 | (1,0,-1,0) |
| 28.36 | 3.1471 | 14.9 | (1,0,-1,2) |
| 37.99 | 2.3688 | 83.0 | (2,-1,-1,1) |
| 38.33 | 2.3482 | 45.2 | (0,0,0,4) |
| 41.60 | 2.1708 | 100.0 | (2,-1,-1,2) |
| 42.65 | 2.1200 | 3.6 | (2,0,-2,0) |
| 44.08 | 2.0542 | 2.2 | (1,0,-1,4) |
| 47.03 | 1.9322 | 1.0 | (2,0,-2,2) |
| 47.13 | 1.9285 | 45.3 | (2,-1,-1,3) |
| 57.51 | 1.6026 | 1.8 | (3,-1,-2,0) |
| 58.67 | 1.5736 | 2.9 | (2,0,-2,4) |
| 61.10 | 1.5167 | 2.3 | (3,-1,-2,2) |
| 62.30 | 1.4903 | 19.8 | (2,-1,-1,5) |
| 63.33 | 1.4686 | 1.7 | (1,0,-1,6) |
| 66.11 | 1.4133 | 26.7 | (3,0,-3,0) |
| 69.45 | 1.3534 | 2.3 | (3,0,-3,2) |
| 69.45 | 1.3534 | 1.2 | (3,-3,0,2) |
| 71.24 | 1.3237 | 2.0 | (3,-1,-2,4) |
| 71.54 | 1.3189 | 19.8 | (2,-1,-1,6) |
| 78.87 | 1.2137 | 3.3 | (2,2,-4,1) |
| 78.87 | 1.2137 | 6.6 | (4,-2,-2,1) |
| 79.08 | 1.2109 | 32.2 | (3,0,-3,4) |
| 81.22 | 1.1844 | 4.6 | (2,2,-4,2) |
Energy Properties
Formation Energy/atom
0.11067
eV/atom
Energy/atom
-36.27779
eV/atom
Energy above Hull
0.3492
eV/atom
Uncorrected Energy
-9.7178
eV/atom
Volume/atom
16.25
ų
c/a Ratio
1.9185
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0470
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000240
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ta · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.503
Family
Binary Alloy
Matrix Element
Ta · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1101992
Reference Citation
The crystal structure and related material properties of Ta2Ni were obtained from the Materials Project database (MP-ID: mp-1101992, 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_Ta2Ni
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89585988
_cell_length_b 4.89585988
_cell_length_c 9.39288100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999844
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ta2Ni
_chemical_formula_sum 'Ta8 Ni4'
_cell_volume 194.97881162
_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 0.00000000 0.00000000 0.50000000 1.0
Ta Ta1 1 0.00000000 0.00000000 0.00000000 1.0
Ta Ta2 1 0.65556100 0.65556100 0.75000000 1.0
Ta Ta3 1 0.34443900 0.00000000 0.75000000 1.0
Ta Ta4 1 0.00000000 0.34443900 0.75000000 1.0
Ta Ta5 1 0.34443900 0.34443900 0.25000000 1.0
Ta Ta6 1 0.65556100 0.00000000 0.25000000 1.0
Ta Ta7 1 0.00000000 0.65556100 0.25000000 1.0
Ni Ni8 1 0.66666700 0.33333300 0.50000000 1.0
Ni Ni9 1 0.66666700 0.33333300 0.00000000 1.0
Ni Ni10 1 0.33333300 0.66666700 0.50000000 1.0
Ni Ni11 1 0.33333300 0.66666700 0.00000000 1.0
