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Tc3N

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1017987 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula
Tc3N
MP-ID
mp-1017987
Elements
2
Sites
4
Density
10.7181
g/cm³
Volume
47.72
ų
Cell a
2.7978
Å
Cell b
2.7978
Å
Cell c
7.0393
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-6m2
Point Group
-6m2
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)
2θd (Å)Ihkl
12.57 7.0393 7.9 (0,0,0,1)
25.30 3.5197 8.1 (0,0,0,2)
37.10 2.4230 49.5 (1,-1,0,0)
37.10 2.4230 49.5 (1,0,-1,0)
37.11 2.4229 49.5 (0,1,-1,0)
38.36 2.3465 97.7 (0,0,0,3)
39.33 2.2911 49.1 (1,-1,0,1)
39.33 2.2910 49.1 (1,0,-1,1)
39.33 2.2910 49.1 (0,1,-1,1)
45.45 1.9958 100.0 (1,-1,0,2)
45.45 1.9958 100.0 (1,0,-1,2)
45.45 1.9958 100.0 (0,1,-1,2)
51.96 1.7598 15.1 (0,0,0,4)
54.43 1.6856 22.7 (1,-1,0,3)
54.43 1.6856 22.7 (1,0,-1,3)
54.43 1.6856 22.7 (0,1,-1,3)
65.56 1.4239 5.4 (1,-1,0,4)
65.56 1.4239 5.4 (1,0,-1,4)
65.56 1.4239 5.4 (0,1,-1,4)
66.40 1.4079 3.4 (0,0,0,5)
66.88 1.3989 26.8 (2,-1,-1,0)
66.88 1.3989 26.8 (1,-2,1,0)
66.88 1.3989 26.8 (1,1,-2,0)
78.59 1.2173 23.0 (1,-1,0,5)
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Energy Properties

Formation Energy/atom
-0.22337
eV/atom
Energy/atom
-21.97906
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-21.9791
eV/atom
Volume/atom
11.93
ų
c/a Ratio
2.5160

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

KVRH
331.138
GPa
GVRH
180.392
GPa
Young's Modulus E
458.007
GPa
Poisson Ratio ν
0.269
Pugh Ratio K/G
1.836
Vickers Hardness Est.
17.525
GPa
Ductility
Brittle
Anisotropy
0.048
Lame λ
210.877
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Tc · 0.750
Element Family
N/A
Solute Fraction
0.250
Interstitial Fraction
0.250

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.721
Family
Binary Alloy
Matrix Element
Tc · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0480
Homogeneous Poisson ν
0.2690
Debye Temperature
1,665.9
K
Sound Velocity
4,565.1
m/s
Homogeneity
0.2690

Related Tasks

Related computation task IDs (5)
aaacirhb aaadwmxy aaaegwwf aaaetqed aaafcndj

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1017987
Reference Citation

The crystal structure and related material properties of Tc3N were obtained from the Materials Project database (MP-ID: mp-1017987, 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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# generated using pymatgen
data_Tc3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.79780630
_cell_length_b   2.79778060
_cell_length_c   7.03934024
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00033999
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Tc3N
_chemical_formula_sum   'Tc3 N1'
_cell_volume   47.71911705
_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  0.66669191  0.33338282  0.50000000  1.0
  Tc  Tc1  1  0.33332912  0.66665824  0.80332634  1.0
  Tc  Tc2  1  0.33332912  0.66665824  0.19667366  1.0
  N  N3  1  0.66664985  0.33329969  0.00000000  1.0
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