Basic Information
Formula
TcN
MP-ID
mp-999086
Elements
2
Sites
4
Density
8.2228
g/cm³
Volume
45.24
ų
Cell a
2.7141
Å
Cell b
2.7141
Å
Cell c
6.1410
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4_2/mmc
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tP
Stability
No
Packing Fraction
-
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 |
|---|---|---|---|
| 29.08 | 3.0705 | 33.3 | (0,0,2) |
| 33.00 | 2.7141 | 1.2 | (1,0,0) |
| 36.18 | 2.4825 | 100.0 | (1,0,1) |
| 47.37 | 1.9192 | 17.8 | (1,1,0) |
| 56.29 | 1.6343 | 27.1 | (1,0,3) |
| 56.55 | 1.6274 | 32.8 | (1,1,2) |
| 60.28 | 1.5352 | 6.7 | (0,0,4) |
| 69.23 | 1.3571 | 8.6 | (2,0,0) |
| 76.79 | 1.2412 | 8.7 | (2,0,2) |
| 80.04 | 1.1989 | 7.8 | (1,1,4) |
| 80.69 | 1.1908 | 18.5 | (2,1,1) |
| 87.10 | 1.1190 | 7.8 | (1,0,5) |
Energy Properties
Formation Energy/atom
0.17988
eV/atom
Energy/atom
-17.36683
eV/atom
Energy above Hull
0.3546
eV/atom
Uncorrected Energy
-8.9863
eV/atom
Volume/atom
11.31
ų
c/a Ratio
2.2626
Electronic Properties
Metallic
Non-metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-999086
Reference Citation
The crystal structure and related material properties of TcN were obtained from the Materials Project database (MP-ID: mp-999086, 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 2.71413900
_cell_length_b 2.71413900
_cell_length_c 6.14097700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural TcN
_chemical_formula_sum 'Tc2 N2'
_cell_volume 45.23781726
_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 0.50000000 0.00000000 0.50000000 1.0
Tc Tc1 1 0.00000000 0.50000000 0.00000000 1.0
N N2 1 0.00000000 0.00000000 0.75000000 1.0
N N3 1 0.00000000 0.00000000 0.25000000 1.0
