Ta2N

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-10196 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

Ta2N

MP-ID

mp-10196

Elements

Sites

Density

15.2742

g/cm³

Volume

40.87

Å³

Cell a

3.1129

Cell b

3.1129

Cell c

4.8698

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-3m1

Point Group

-3m

Crystal System

Trigonal

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 17)

2θ	d (Å)	I	hkl
33.23	2.6958	20.5	(1,0,-1,0)
36.92	2.4349	22.4	(0,0,0,2)
38.16	2.3586	100.0	(1,0,-1,1)
50.51	1.8070	17.1	(1,0,-1,2)
59.38	1.5564	6.6	(1,1,-2,0)
59.38	1.5564	13.1	(2,-1,-1,0)
67.33	1.3906	12.7	(1,0,-1,3)
67.33	1.3906	6.3	(1,-1,0,3)
69.77	1.3479	1.7	(2,0,-2,0)
72.01	1.3114	6.6	(1,1,-2,2)
72.01	1.3114	13.3	(2,-1,-1,2)
72.80	1.2991	10.2	(2,0,-2,1)
72.80	1.2991	5.1	(2,-2,0,1)
78.58	1.2175	2.9	(0,0,0,4)
81.65	1.1793	2.8	(2,0,-2,2)
81.65	1.1793	1.4	(2,-2,0,2)
88.02	1.1096	3.0	(1,0,-1,4)

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Energy Properties

Formation Energy/atom

-0.91466

eV/atom

Energy/atom

-36.35213

eV/atom

Energy above Hull

0.1133

eV/atom

Uncorrected Energy

-11.4872

eV/atom

Volume/atom

13.62

Å³

c/a Ratio

1.5644

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

270.475

GPa

G_VRH

117.555

GPa

Young's Modulus E

308.038

GPa

Poisson Ratio ν

0.310

Pugh Ratio K/G

2.301

Vickers Hardness Est.

9.266

GPa

Ductility

Brittle

Anisotropy

0.707

Lame λ

192.105

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ta · 0.667

Element Family

N/A

Solute Fraction

0.333

Interstitial Fraction

0.333

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.627

Family

Binary Alloy

Matrix Element

Ta · 0.667

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.7070

Homogeneous Poisson ν

0.3100

Debye Temperature

386.7

Sound Velocity

3,102.8

m/s

Homogeneity

0.3100

Related Tasks

Related computation task IDs (5)

aaacines aaadrdcx aaadxzpt aaaeunqs aaafwxda

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10196

Reference Citation

The crystal structure and related material properties of Ta2N were obtained from the Materials Project database (MP-ID: mp-10196, 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_Ta2N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.11286151
_cell_length_b   3.11286151
_cell_length_c   4.86984100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99998950
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ta2N
_chemical_formula_sum   'Ta2 N1'
_cell_volume   40.86627539
_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
  Ta  Ta0  1  0.66666700  0.33333300  0.74528900  1.0
  Ta  Ta1  1  0.33333300  0.66666700  0.25471100  1.0
  N  N2  1  0.00000000  0.00000000  0.00000000  1.0

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