Tc2N
传统材料 TRAMP-ID: mp-1019316 · Space group: P6_3/mmc (#194)
Basic Information
Formula
Tc2N
MP-ID
mp-1019316
Elements
2
Sites
6
Density
10.4263
g/cm³
Volume
66.89
ų
Cell a
2.8247
Å
Cell b
2.8247
Å
Cell c
9.6808
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
Yes
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 18.33 | 4.8404 | 17.0 | (0,0,0,2) |
| 36.74 | 2.4463 | 41.4 | (1,0,-1,0) |
| 36.74 | 2.4463 | 41.4 | (1,-1,0,0) |
| 36.74 | 2.4462 | 41.9 | (0,1,-1,0) |
| 37.15 | 2.4202 | 100.0 | (0,0,0,4) |
| 37.94 | 2.3717 | 31.5 | (1,0,-1,1) |
| 37.94 | 2.3717 | 31.5 | (1,0,-1,-1) |
| 37.94 | 2.3717 | 31.5 | (1,-1,0,-1) |
| 37.94 | 2.3717 | 31.5 | (1,-1,0,1) |
| 37.94 | 2.3717 | 31.3 | (0,1,-1,1) |
| 37.94 | 2.3717 | 31.3 | (0,1,-1,-1) |
| 46.59 | 1.9494 | 50.6 | (1,0,-1,3) |
| 46.59 | 1.9494 | 50.6 | (1,-1,0,-3) |
| 46.59 | 1.9494 | 50.6 | (1,0,-1,-3) |
| 46.59 | 1.9494 | 50.6 | (1,-1,0,3) |
| 46.59 | 1.9494 | 50.4 | (0,1,-1,3) |
| 46.59 | 1.9494 | 50.4 | (0,1,-1,-3) |
| 53.24 | 1.7205 | 8.8 | (1,0,-1,4) |
| 53.24 | 1.7205 | 8.8 | (1,-1,0,-4) |
| 53.24 | 1.7205 | 8.8 | (1,0,-1,-4) |
| 53.24 | 1.7205 | 8.8 | (1,-1,0,4) |
| 53.24 | 1.7205 | 9.0 | (0,1,-1,4) |
| 53.24 | 1.7205 | 9.0 | (0,1,-1,-4) |
| 57.08 | 1.6135 | 17.4 | (0,0,0,6) |
Energy Properties
Formation Energy/atom
-0.23296
eV/atom
Energy/atom
-20.58565
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-20.5857
eV/atom
Volume/atom
11.15
ų
c/a Ratio
3.4271
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Tc · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.333
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.703
Family
Binary Alloy
Matrix Element
Tc · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1019316
Reference Citation
The crystal structure and related material properties of Tc2N were obtained from the Materials Project database (MP-ID: mp-1019316, 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_Tc2N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.82473575
_cell_length_b 2.82466431
_cell_length_c 9.68079071
_cell_angle_alpha 89.99979742
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00071474
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tc2N
_chemical_formula_sum 'Tc4 N2'
_cell_volume 66.89335892
_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 0.33312306 0.66624611 0.39245285 1.0
Tc Tc1 1 0.66687737 0.33375574 0.60766346 1.0
Tc Tc2 1 0.66687737 0.33375475 0.89233654 1.0
Tc Tc3 1 0.33312306 0.66624711 0.10754315 1.0
N N4 1 0.33378278 0.66756656 0.75000200 1.0
N N5 1 0.66621537 0.33243073 0.25000100 1.0
