TaN2

传统材料 TRA

MP-ID: mp-1019271 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

TaN2

MP-ID

mp-1019271

Elements

Sites

Density

9.6710

g/cm³

Volume

71.76

Å³

Cell a

5.4576

Cell b

5.4576

Cell c

2.7819

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6/mmm

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 24)

2θ	d (Å)	I	hkl
18.77	4.7265	98.6	(1,0,-1,0)
18.77	4.7264	49.3	(1,-1,0,0)
32.18	2.7819	37.4	(0,0,0,1)
32.82	2.7288	50.0	(1,1,-2,0)
32.82	2.7288	100.0	(2,-1,-1,0)
37.51	2.3974	35.0	(1,0,-1,1)
37.51	2.3974	17.5	(1,-1,0,1)
38.08	2.3632	8.4	(2,0,-2,0)
38.08	2.3632	4.2	(2,-2,0,0)
46.62	1.9480	38.1	(1,1,-2,1)
46.62	1.9480	76.2	(2,-1,-1,1)
50.69	1.8011	11.7	(0,2,-2,1)
50.69	1.8011	11.7	(2,0,-2,1)
50.69	1.8011	11.7	(2,-2,0,1)
51.13	1.7864	7.3	(2,1,-3,0)
51.13	1.7864	7.3	(3,-1,-2,0)
51.13	1.7864	7.3	(3,-2,-1,0)
58.59	1.5755	19.4	(3,0,-3,0)
58.59	1.5755	9.7	(3,-3,0,0)
61.71	1.5032	8.3	(2,1,-3,1)
61.71	1.5032	8.3	(3,-1,-2,1)
61.71	1.5032	8.3	(3,-2,-1,1)
67.32	1.3909	7.9	(0,0,0,2)
68.44	1.3709	24.5	(3,0,-3,1)

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Energy Properties

Formation Energy/atom

-0.16754

eV/atom

Energy/atom

-22.45065

eV/atom

Energy above Hull

0.9762

eV/atom

Uncorrected Energy

-22.4507

eV/atom

Volume/atom

11.96

Å³

c/a Ratio

0.5097

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.5609

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.035690

μB/Å³

Elastic Properties

Elastic data not available

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)

aaadmeod aaadwesq aaaesleg aaafbqwy aaagivgr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1019271

Reference Citation

The crystal structure and related material properties of TaN2 were obtained from the Materials Project database (MP-ID: mp-1019271, 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   5.45762738
_cell_length_b   5.45762769
_cell_length_c   2.78184721
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99995283
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaN2
_chemical_formula_sum   'Ta2 N4'
_cell_volume   71.75825982
_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  0.66666670  0.33333333  0.50000000  1.0
  Ta  Ta1  1  0.33333330  0.66666667  0.50000000  1.0
  N  N2  1  0.00000000  0.00000000  0.00000000  1.0
  N  N3  1  0.50000000  0.50000000  0.00000000  1.0
  N  N4  1  0.50000000  0.00000000  0.00000000  1.0
  N  N5  1  0.00000000  0.50000000  0.00000000  1.0

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