TcN
Traditional Materials TRA Elasticity Data ELAMP-ID: mp-1019319 · Space group: Pm-3m (#221)
Basic Information
Formula
TcN
MP-ID
mp-1019319
Elements
2
Sites
6
Density
8.6033
g/cm³
Volume
64.86
ų
Cell a
4.0178
Å
Cell b
4.0178
Å
Cell c
4.0178
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 22.12 | 4.0178 | 11.7 | (1,0,0) |
| 22.12 | 4.0178 | 23.4 | (0,1,0) |
| 31.49 | 2.8410 | 34.0 | (1,1,0) |
| 31.49 | 2.8410 | 17.0 | (0,1,1) |
| 38.82 | 2.3197 | 100.0 | (1,1,1) |
| 45.13 | 2.0089 | 26.8 | (2,0,0) |
| 45.13 | 2.0089 | 53.6 | (0,2,0) |
| 50.81 | 1.7968 | 5.2 | (2,1,0) |
| 50.81 | 1.7968 | 5.2 | (1,2,0) |
| 50.81 | 1.7968 | 5.2 | (0,2,1) |
| 56.07 | 1.6402 | 6.0 | (2,1,1) |
| 56.07 | 1.6402 | 12.1 | (1,2,1) |
| 65.74 | 1.4205 | 32.6 | (2,2,0) |
| 65.74 | 1.4205 | 16.3 | (0,2,2) |
| 70.29 | 1.3393 | 4.0 | (2,2,1) |
| 70.29 | 1.3393 | 2.0 | (1,2,2) |
| 74.71 | 1.2705 | 2.4 | (3,1,0) |
| 74.71 | 1.2705 | 2.4 | (1,3,0) |
| 74.71 | 1.2705 | 2.4 | (0,3,1) |
| 79.05 | 1.2114 | 12.9 | (3,1,1) |
| 79.05 | 1.2114 | 25.8 | (1,3,1) |
| 83.32 | 1.1598 | 16.4 | (2,2,2) |
| 87.55 | 1.1143 | 1.1 | (3,2,0) |
| 87.55 | 1.1143 | 1.1 | (2,3,0) |
Energy Properties
Formation Energy/atom
-0.14572
eV/atom
Energy/atom
-17.69243
eV/atom
Energy above Hull
0.0290
eV/atom
Uncorrected Energy
-17.6924
eV/atom
Volume/atom
10.81
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0001
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
322.518
GPa
GVRH
156.601
GPa
Young's Modulus E
404.357
GPa
Poisson Ratio ν
0.291
Pugh Ratio K/G
2.059
Vickers Hardness Est.
13.515
GPa
Ductility
Brittle
Anisotropy
0.415
Lame λ
218.117
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Tc · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.500
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.605
Family
Binary Alloy
Matrix Element
Tc · 0.500
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.4150
Homogeneous Poisson ν
0.2910
Debye Temperature
1,281.3
K
Sound Velocity
4,760.2
m/s
Homogeneity
0.2910
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1019319
Reference Citation
The crystal structure and related material properties of TcN were obtained from the Materials Project database (MP-ID: mp-1019319, 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 4.01776561
_cell_length_b 4.01775747
_cell_length_c 4.01775747
_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 'Tc3 N3'
_cell_volume 64.85627949
_cell_formula_units_Z 3
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 0.50000000 0.00000000 1.0
Tc Tc1 1 0.50000000 0.00000000 0.50000000 1.0
Tc Tc2 1 0.00000000 0.50000000 0.50000000 1.0
N N3 1 -0.00000000 0.00000000 0.50000000 1.0
N N4 1 -0.00000000 0.50000000 -0.00000000 1.0
N N5 1 0.50000000 0.00000000 0.00000000 1.0
