Basic Information
Formula
TcN
MP-ID
mp-999117
Elements
2
Sites
4
Density
9.4632
g/cm³
Volume
39.31
ų
Cell a
2.8162
Å
Cell b
2.8162
Å
Cell c
5.7232
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 12)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 31.26 | 2.8616 | 39.9 | (0,0,0,2) |
| 36.85 | 2.4389 | 89.7 | (1,0,-1,0) |
| 40.19 | 2.2437 | 2.0 | (1,0,-1,1) |
| 49.08 | 1.8562 | 100.0 | (1,0,-1,2) |
| 65.20 | 1.4308 | 7.5 | (0,0,0,4) |
| 66.39 | 1.4081 | 14.2 | (2,-1,-1,0) |
| 66.39 | 1.4081 | 7.1 | (1,1,-2,0) |
| 75.21 | 1.2634 | 13.2 | (2,-1,-1,2) |
| 75.21 | 1.2634 | 6.6 | (1,1,-2,2) |
| 77.32 | 1.2341 | 20.4 | (1,0,-1,4) |
| 78.42 | 1.2194 | 9.8 | (2,0,-2,0) |
| 86.82 | 1.1218 | 18.5 | (2,0,-2,2) |
Energy Properties
Formation Energy/atom
-0.04100
eV/atom
Energy/atom
-17.58770
eV/atom
Energy above Hull
0.1337
eV/atom
Uncorrected Energy
-9.2071
eV/atom
Volume/atom
9.83
ų
c/a Ratio
2.0323
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
0.000000
μB/ų
Elastic Properties
KVRH
343.828
GPa
GVRH
144.403
GPa
Young's Modulus E
380.009
GPa
Poisson Ratio ν
0.316
Pugh Ratio K/G
2.381
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
1.542
Lame λ
247.559
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
0.535
Family
Binary Alloy
Matrix Element
Tc · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-999117
Reference Citation
The crystal structure and related material properties of TcN were obtained from the Materials Project database (MP-ID: mp-999117, 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_TcN
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.81617021
_cell_length_b 2.81617021
_cell_length_c 5.72317900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000485
_symmetry_Int_Tables_number 1
_chemical_formula_structural TcN
_chemical_formula_sum 'Tc2 N2'
_cell_volume 39.30843369
_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
Tc Tc0 1 0.00000000 0.00000000 0.50000000 1.0
Tc Tc1 1 0.00000000 0.00000000 0.00000000 1.0
N N2 1 0.33333300 0.66666700 0.25000000 1.0
N N3 1 0.66666700 0.33333300 0.75000000 1.0
