Basic Information
Formula
TaN
MP-ID
mp-1009831
Elements
2
Sites
2
Density
15.4930
g/cm³
Volume
20.90
ų
Cell a
2.7543
Å
Cell b
2.7543
Å
Cell c
2.7543
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cP
Stability
No
Packing Fraction
0.5236
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 6)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 32.51 | 2.7543 | 100.0 | (1,0,0) |
| 46.64 | 1.9476 | 99.4 | (1,1,0) |
| 58.00 | 1.5902 | 27.2 | (1,1,1) |
| 68.08 | 1.3772 | 15.8 | (2,0,0) |
| 77.49 | 1.2318 | 35.9 | (2,1,0) |
| 86.57 | 1.1245 | 33.9 | (2,1,1) |
Energy Properties
Formation Energy/atom
-0.54243
eV/atom
Energy/atom
-29.40272
eV/atom
Energy above Hull
0.8163
eV/atom
Uncorrected Energy
-10.4529
eV/atom
Volume/atom
10.45
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0003
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
KVRH
312.497
GPa
GVRH
189.096
GPa
Young's Modulus E
472.070
GPa
Poisson Ratio ν
0.248
Pugh Ratio K/G
1.653
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
3.421
Lame λ
186.433
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ta · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.500
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.424
Family
Binary Alloy
Matrix Element
Ta · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1009831
Reference Citation
The crystal structure and related material properties of TaN were obtained from the Materials Project database (MP-ID: mp-1009831, 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_TaN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.75433100
_cell_length_b 2.75433100
_cell_length_c 2.75433100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TaN
_chemical_formula_sum 'Ta1 N1'
_cell_volume 20.89528939
_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 0.00000000 0.00000000 0.00000000 1.0
N N1 1 0.50000000 0.50000000 0.50000000 1.0
