TcN
传统材料 TRAMP-ID: mp-998900 · Space group: P-6m2 (#187)
Basic Information
Formula
TcN
MP-ID
mp-998900
Elements
2
Sites
2
Density
9.2998
g/cm³
Volume
20.00
ų
Cell a
2.8199
Å
Cell b
2.8199
Å
Cell c
2.9042
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 15)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 30.79 | 2.9042 | 60.3 | (0,0,0,1) |
| 36.80 | 2.4421 | 88.5 | (1,0,-1,0) |
| 36.80 | 2.4421 | 44.3 | (1,-1,0,0) |
| 48.72 | 1.8691 | 100.0 | (1,0,-1,1) |
| 48.72 | 1.8691 | 50.0 | (1,-1,0,1) |
| 64.13 | 1.4521 | 11.5 | (0,0,0,2) |
| 66.29 | 1.4099 | 10.3 | (1,1,-2,0) |
| 66.29 | 1.4099 | 20.7 | (2,-1,-1,0) |
| 74.86 | 1.2684 | 9.7 | (1,1,-2,1) |
| 74.86 | 1.2684 | 19.5 | (2,-1,-1,1) |
| 76.29 | 1.2481 | 30.9 | (1,0,-1,2) |
| 78.30 | 1.2210 | 9.6 | (2,0,-2,0) |
| 78.30 | 1.2210 | 4.8 | (2,-2,0,0) |
| 86.45 | 1.1256 | 18.2 | (2,0,-2,1) |
| 86.45 | 1.1256 | 9.1 | (2,-2,0,1) |
Energy Properties
Formation Energy/atom
0.15580
eV/atom
Energy/atom
-17.39091
eV/atom
Energy above Hull
0.3305
eV/atom
Uncorrected Energy
-9.0103
eV/atom
Volume/atom
10.00
ų
c/a Ratio
1.0299
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0001
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
KVRH
336.076
GPa
GVRH
34.576
GPa
Young's Modulus E
100.289
GPa
Poisson Ratio ν
0.450
Pugh Ratio K/G
9.720
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
-48.953
Lame λ
313.025
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Tc · 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
Tc · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-998900
Reference Citation
The crystal structure and related material properties of TcN were obtained from the Materials Project database (MP-ID: mp-998900, 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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_TcN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.81988161
_cell_length_b 2.81988161
_cell_length_c 2.90422000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999090
_symmetry_Int_Tables_number 1
_chemical_formula_structural TcN
_chemical_formula_sum 'Tc1 N1'
_cell_volume 19.99962878
_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
Tc Tc0 1 0.00000000 0.00000000 0.00000000 1.0
N N1 1 0.66666700 0.33333300 0.50000000 1.0
