TaN2

传统材料 TRA 弹性数据 ELA

MP-ID: mp-1019272 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

TaN2

MP-ID

mp-1019272

Elements

Sites

Density

10.9415

g/cm³

Volume

63.43

Å³

Cell a

3.0702

Cell b

3.0702

Cell c

7.7699

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 19)

2θ	d (Å)	I	hkl
22.89	3.8850	59.2	(0,0,0,2)
33.71	2.6588	9.2	(1,0,-1,0)
35.69	2.5156	100.0	(1,0,-1,1)
41.14	2.1942	28.3	(1,0,-1,2)
46.77	1.9425	8.7	(0,0,0,4)
49.11	1.8553	41.0	(1,0,-1,3)
58.88	1.5685	10.6	(1,0,-1,4)
60.29	1.5351	18.5	(2,-1,-1,0)
65.37	1.4277	21.2	(2,-1,-1,2)
70.14	1.3416	14.2	(1,0,-1,5)
72.08	1.3104	4.4	(2,-2,0,1)
72.08	1.3104	8.8	(2,0,-2,1)
73.07	1.2950	3.4	(0,0,0,6)
75.60	1.2578	4.5	(2,0,-2,2)
79.60	1.2044	11.8	(2,-1,-1,4)
81.36	1.1827	9.6	(2,0,-2,3)
82.93	1.1642	2.0	(1,0,-1,6)
89.29	1.0971	1.1	(2,-2,0,4)
89.29	1.0971	2.2	(2,0,-2,4)

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Energy Properties

Formation Energy/atom

-0.70545

eV/atom

Energy/atom

-22.98856

eV/atom

Energy above Hull

0.4383

eV/atom

Uncorrected Energy

-9.9616

eV/atom

Volume/atom

10.57

Å³

c/a Ratio

2.5308

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.8233

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.012980

μB/Å³

Elastic Properties

K_VRH

288.589

GPa

G_VRH

150.555

GPa

Young's Modulus E

384.757

GPa

Poisson Ratio ν

0.278

Pugh Ratio K/G

1.917

Vickers Hardness Est.

GPa

Ductility

Brittle

Anisotropy

0.418

Lame λ

188.219

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

N · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.667

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.503

Family

Binary Alloy

Matrix Element

N · 0.667

Related Tasks

Related computation task IDs (5)

aaadoadi aaadwkqm aaadxkwn aaaetcyd aaafsluw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1019272

Reference Citation

The crystal structure and related material properties of TaN2 were obtained from the Materials Project database (MP-ID: mp-1019272, 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_TaN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.07015815
_cell_length_b   3.07015815
_cell_length_c   7.76989300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000333
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaN2
_chemical_formula_sum   'Ta2 N4'
_cell_volume   63.42597491
_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
  Ta  Ta0  1  0.66666700  0.33333300  0.25000000  1.0
  Ta  Ta1  1  0.33333300  0.66666700  0.75000000  1.0
  N  N2  1  0.00000000  0.00000000  0.40921600  1.0
  N  N3  1  0.00000000  0.00000000  0.59078400  1.0
  N  N4  1  0.00000000  0.00000000  0.90921600  1.0
  N  N5  1  0.00000000  0.00000000  0.09078400  1.0

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