TcN

传统材料 TRA 弹性数据 ELA

MP-ID: mp-999117 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

TcN

MP-ID

mp-999117

Elements

Sites

Density

9.4632

g/cm³

Volume

39.31

Å³

Cell a

2.8162

Cell b

2.8162

Cell c

5.7232

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

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 12)

2θ	d (Å)	I	hkl
31.26	2.8616	39.9	(0,0,0,2)
36.85	2.4389	89.7	(1,0,-1,0)
40.19	2.2437	2.0	(1,0,-1,1)
49.08	1.8562	100.0	(1,0,-1,2)
65.20	1.4308	7.5	(0,0,0,4)
66.39	1.4081	14.2	(2,-1,-1,0)
66.39	1.4081	7.1	(1,1,-2,0)
75.21	1.2634	13.2	(2,-1,-1,2)
75.21	1.2634	6.6	(1,1,-2,2)
77.32	1.2341	20.4	(1,0,-1,4)
78.42	1.2194	9.8	(2,0,-2,0)
86.82	1.1218	18.5	(2,0,-2,2)

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Energy Properties

Formation Energy/atom

-0.04100

eV/atom

Energy/atom

-17.58770

eV/atom

Energy above Hull

0.1337

eV/atom

Uncorrected Energy

-9.2071

eV/atom

Volume/atom

9.83

Å³

c/a Ratio

2.0323

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

343.828

GPa

G_VRH

144.403

GPa

Young's Modulus E

380.009

GPa

Poisson Ratio ν

0.316

Pugh Ratio K/G

2.381

Vickers Hardness Est.

10.291

GPa

Ductility

Brittle

Anisotropy

1.542

Lame λ

247.559

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 A^U

1.5420

Homogeneous Poisson ν

0.3160

Debye Temperature

1,214.8

Sound Velocity

4,372.1

m/s

Homogeneity

0.3160

Related Tasks

Related computation task IDs (5)

aaacipmh aaadcxjg aaadseuj aaaetlfm aaafsjjl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-999117

Reference Citation

The crystal structure and related material properties of TcN were obtained from the Materials Project database (MP-ID: mp-999117, 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   2.81617021
_cell_length_b   2.81617021
_cell_length_c   5.72317900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000485
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TcN
_chemical_formula_sum   'Tc2 N2'
_cell_volume   39.30843369
_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  0.00000000  0.00000000  0.50000000  1.0
  Tc  Tc1  1  0.00000000  0.00000000  0.00000000  1.0
  N  N2  1  0.33333300  0.66666700  0.25000000  1.0
  N  N3  1  0.66666700  0.33333300  0.75000000  1.0

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