Basic Information
Formula
TcN
MP-ID
mp-1002117
Elements
2
Sites
2
Density
9.6509
g/cm³
Volume
19.27
ų
Cell a
2.6811
Å
Cell b
2.6811
Å
Cell c
2.6811
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 |
|---|---|---|---|
| 33.42 | 2.6811 | 84.1 | (1,0,0) |
| 47.99 | 1.8958 | 100.0 | (1,1,0) |
| 59.74 | 1.5479 | 21.8 | (1,1,1) |
| 70.21 | 1.3405 | 14.9 | (2,0,0) |
| 80.03 | 1.1990 | 28.2 | (2,1,0) |
| 89.55 | 1.0945 | 31.7 | (2,1,1) |
Energy Properties
Formation Energy/atom
0.58994
eV/atom
Energy/atom
-16.95676
eV/atom
Energy above Hull
0.7647
eV/atom
Uncorrected Energy
-8.5762
eV/atom
Volume/atom
9.64
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
0.0010
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000050
μB/ų
Elastic Properties
KVRH
335.610
GPa
GVRH
116.329
GPa
Young's Modulus E
312.841
GPa
Poisson Ratio ν
0.345
Pugh Ratio K/G
2.885
Vickers Hardness Est.
6.356
GPa
Ductility
Brittle
Anisotropy
4.530
Lame λ
258.057
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Tc · 0.500
Element Family
4d-TM
Solute Fraction
0.500
Interstitial Fraction
0.500
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
4.5300
Homogeneous Poisson ν
0.3450
Debye Temperature
1,090.9
K
Sound Velocity
3,900.6
m/s
Homogeneity
0.3450
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1002117
Reference Citation
The crystal structure and related material properties of TcN were obtained from the Materials Project database (MP-ID: mp-1002117, 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 2.68107200
_cell_length_b 2.68107200
_cell_length_c 2.68107200
_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 'Tc1 N1'
_cell_volume 19.27193984
_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 0.50000000 0.50000000 0.50000000 1.0
