TaCuN2

Elasticity Data ELA

MP-ID: mp-8927 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

TaCuN2

MP-ID

mp-8927

Elements

Sites

Density

8.9850

g/cm³

Volume

50.36

Å³

Cell a

6.1250

Cell b

6.1250

Cell c

6.1250

α Angle

29.83

β Angle

29.83

γ Angle

29.83

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Packing Fraction

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
15.15	5.8482	82.3	(1,1,1)
30.57	2.9241	55.4	(2,2,2)
33.20	2.6984	6.4	(0,0,1)
33.20	2.6984	12.7	(1,0,0)
34.39	2.6075	50.0	(1,1,0)
34.39	2.6075	100.0	(1,0,1)
38.85	2.3183	28.0	(1,1,2)
38.85	2.3183	55.9	(2,1,1)
41.92	2.1551	24.3	(2,2,1)
46.59	1.9494	2.6	(3,3,3)
49.35	1.8466	3.5	(2,2,3)
49.35	1.8466	7.1	(3,2,2)
53.60	1.7100	29.4	(3,2,3)
53.60	1.7100	14.7	(3,3,2)
58.54	1.5767	23.9	(1,0,-1)
58.54	1.5767	11.9	(1,-1,0)
60.85	1.5223	8.9	(2,1,0)
60.85	1.5223	4.5	(2,0,1)
62.97	1.4761	28.2	(4,3,3)
63.64	1.4621	7.7	(4,4,4)
67.49	1.3878	11.8	(2,1,3)
67.49	1.3878	23.6	(3,2,1)
68.08	1.3773	2.4	(4,3,4)
68.08	1.3773	1.2	(4,4,3)

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Energy Properties

Formation Energy/atom

-0.72941

eV/atom

Energy/atom

-20.15344

eV/atom

Energy above Hull

0.1284

eV/atom

Uncorrected Energy

-8.6963

eV/atom

Volume/atom

12.59

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Non-metal

Band Gap

0.490

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

215.162

GPa

G_VRH

58.845

GPa

Young's Modulus E

161.786

GPa

Poisson Ratio ν

0.375

Pugh Ratio K/G

3.656

Vickers Hardness Est.

1.759

GPa

Ductility

Brittle

Anisotropy

7.219

Lame λ

175.932

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

N · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

7.2190

Homogeneous Poisson ν

0.3750

Debye Temperature

369.4

Sound Velocity

2,887.0

m/s

Homogeneity

0.3750

Related Tasks

Related computation task IDs (5)

aaabnddu aaaddwcn aaadsvii aaaenebl aaafwxkt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-8927

Reference Citation

The crystal structure and related material properties of TaCuN2 were obtained from the Materials Project database (MP-ID: mp-8927, 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_TaCuN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.12503118
_cell_length_b   6.12503118
_cell_length_c   6.12503151
_cell_angle_alpha   29.83393465
_cell_angle_beta   29.83393465
_cell_angle_gamma   29.83393160
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TaCuN2
_chemical_formula_sum   'Ta1 Cu1 N2'
_cell_volume   50.36281777
_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  0.50000000  0.50000000  0.50000000  1.0
  Cu  Cu1  1  0.00000000  0.00000000  0.00000000  1.0
  N  N2  1  0.89405500  0.89405500  0.89405500  1.0
  N  N3  1  0.10594500  0.10594500  0.10594500  1.0

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