TiZnN2

弹性数据 ELA

MP-ID: mp-1016108 · Space group: Pna2_1 (#33)

Materials Project API

Basic Information

Formula

TiZnN2

MP-ID

mp-1016108

Elements

Sites

Density

4.8761

g/cm³

Volume

192.46

Å³

Cell a

5.6613

Cell b

6.5302

Cell c

5.2060

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pna2_1

Point Group

mm2

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

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
20.77	4.2776	3.8	(1,1,0)
21.83	4.0707	4.4	(0,1,1)
26.98	3.3050	2.1	(1,1,1)
31.61	2.8307	24.9	(2,0,0)
31.63	2.8284	52.8	(1,2,0)
34.46	2.6030	58.5	(0,0,2)
34.53	2.5972	2.4	(2,1,0)
36.12	2.4868	52.5	(2,0,1)
36.14	2.4853	100.0	(1,2,1)
40.57	2.2236	2.9	(1,1,2)
45.15	2.0083	1.5	(0,3,1)
47.45	1.9160	10.3	(2,0,2)
47.47	1.9153	23.1	(1,2,2)
49.58	1.8385	1.8	(2,1,2)
53.52	1.7121	1.4	(3,1,1)
56.31	1.6339	33.6	(3,2,0)
56.36	1.6326	16.7	(0,4,0)
62.81	1.4794	15.9	(2,0,3)
62.83	1.4791	31.0	(1,2,3)
66.01	1.4153	2.7	(4,0,0)
66.07	1.4142	4.6	(2,4,0)
67.71	1.3838	27.7	(3,2,2)
67.75	1.3830	13.8	(0,4,2)
68.73	1.3658	6.9	(4,0,1)

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Energy Properties

Formation Energy/atom

-1.02800

eV/atom

Energy/atom

-7.48595

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.0961

eV/atom

Volume/atom

12.03

Å³

c/a Ratio

0.9196

Electronic Properties

Metallic

Non-metal

Band Gap

2.342

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

154.329

GPa

G_VRH

55.654

GPa

Young's Modulus E

149.046

GPa

Poisson Ratio ν

0.339

Pugh Ratio K/G

2.773

Vickers Hardness Est.

3.366

GPa

Ductility

Brittle

Anisotropy

0.022

Lame λ

117.226

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

N · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.0220

Homogeneous Poisson ν

0.3390

Debye Temperature

492.7

Sound Velocity

3,792.8

m/s

Homogeneity

0.3390

Related Tasks

Related computation task IDs (4)

aaacfvdx aaaclrnu aaaduytk aaagaqkf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1016108

Reference Citation

The crystal structure and related material properties of TiZnN2 were obtained from the Materials Project database (MP-ID: mp-1016108, 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_TiZnN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.66132140
_cell_length_b   6.53018836
_cell_length_c   5.20594811
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TiZnN2
_chemical_formula_sum   'Ti4 Zn4 N8'
_cell_volume   192.46127319
_cell_formula_units_Z   4
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
  Ti  Ti0  1  0.08291970  0.62579678  0.99610079  1.0
  Ti  Ti1  1  0.91708030  0.37420322  0.49610079  1.0
  Ti  Ti2  1  0.58291970  0.87420322  0.99610079  1.0
  Ti  Ti3  1  0.41708030  0.12579678  0.49610079  1.0
  Zn  Zn4  1  0.08644394  0.12429049  0.99770952  1.0
  Zn  Zn5  1  0.91355606  0.87570951  0.49770952  1.0
  Zn  Zn6  1  0.58644394  0.37570951  0.99770952  1.0
  Zn  Zn7  1  0.41355606  0.62429049  0.49770952  1.0
  N  N8  1  0.09014108  0.13440055  0.39067117  1.0
  N  N9  1  0.90985892  0.86559945  0.89067117  1.0
  N  N10  1  0.59014108  0.36559945  0.39067117  1.0
  N  N11  1  0.40985892  0.63440055  0.89067117  1.0
  N  N12  1  0.07150564  0.61483112  0.36651851  1.0
  N  N13  1  0.92849436  0.38516888  0.86651851  1.0
  N  N14  1  0.57150564  0.88516888  0.36651851  1.0
  N  N15  1  0.42849436  0.11483112  0.86651851  1.0

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