TaN2
传统材料 TRAMP-ID: mp-1008762 · Space group: P-6m2 (#187)
Basic Information
Formula
TaN2
MP-ID
mp-1008762
Elements
2
Sites
3
Density
10.8809
g/cm³
Volume
31.89
ų
Cell a
3.1155
Å
Cell b
3.1155
Å
Cell c
3.7938
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-6m2
Point Group
-6m2
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 22)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 23.45 | 3.7938 | 87.4 | (0,0,0,1) |
| 33.20 | 2.6981 | 36.4 | (1,-1,0,0) |
| 33.20 | 2.6981 | 72.8 | (1,0,-1,0) |
| 41.05 | 2.1987 | 50.0 | (1,-1,0,1) |
| 41.05 | 2.1987 | 100.0 | (1,0,-1,1) |
| 47.96 | 1.8969 | 12.6 | (0,0,0,2) |
| 59.33 | 1.5577 | 20.1 | (2,-1,-1,0) |
| 59.33 | 1.5577 | 10.1 | (1,1,-2,0) |
| 59.58 | 1.5518 | 17.3 | (1,-1,0,2) |
| 59.58 | 1.5518 | 34.6 | (1,0,-1,2) |
| 64.69 | 1.4410 | 22.8 | (2,-1,-1,1) |
| 64.69 | 1.4410 | 11.4 | (1,1,-2,1) |
| 69.70 | 1.3490 | 4.5 | (2,-2,0,0) |
| 69.70 | 1.3490 | 9.1 | (2,0,-2,0) |
| 74.68 | 1.2711 | 8.6 | (2,-2,0,1) |
| 74.68 | 1.2711 | 17.2 | (2,0,-2,1) |
| 75.12 | 1.2646 | 4.9 | (0,0,0,3) |
| 79.64 | 1.2038 | 12.1 | (2,-1,-1,2) |
| 79.64 | 1.2038 | 6.1 | (1,1,-2,2) |
| 84.64 | 1.1451 | 16.7 | (1,0,-1,3) |
| 89.05 | 1.0994 | 5.9 | (2,-2,0,2) |
| 89.05 | 1.0994 | 11.8 | (2,0,-2,2) |
Energy Properties
Formation Energy/atom
-0.69519
eV/atom
Energy/atom
-22.97830
eV/atom
Energy above Hull
0.4486
eV/atom
Uncorrected Energy
-9.9513
eV/atom
Volume/atom
10.63
ų
c/a Ratio
1.2177
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.1466
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.004600
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
N · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.667
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.503
Family
Binary Alloy
Matrix Element
N · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1008762
Reference Citation
The crystal structure and related material properties of TaN2 were obtained from the Materials Project database (MP-ID: mp-1008762, 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_TaN2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.11547879
_cell_length_b 3.11547879
_cell_length_c 3.79377000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001668
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaN2
_chemical_formula_sum 'Ta1 N2'
_cell_volume 31.88975284
_cell_formula_units_Z 1
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 0.66666700 0.33333300 0.50000000 1.0
N N1 1 0.00000000 0.00000000 0.81563600 1.0
N N2 1 0.00000000 0.00000000 0.18436400 1.0
