ZrZnN2

弹性数据 ELA

MP-ID: mp-1014244 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula

ZrZnN2

MP-ID

mp-1014244

Elements

Sites

Density

6.2253

g/cm³

Volume

49.25

Å³

Cell a

3.2813

Cell b

3.2813

Cell c

5.2823

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P3m1

Point Group

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

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
16.78	5.2823	14.8	(0,0,0,1)
31.48	2.8417	22.0	(1,0,-1,0)
31.48	2.8417	11.0	(0,1,-1,0)
33.94	2.6411	30.1	(0,0,0,2)
35.88	2.5025	100.0	(1,0,-1,1)
35.88	2.5025	50.0	(0,1,-1,1)
46.97	1.9346	40.7	(1,0,-1,2)
51.93	1.7608	2.1	(0,0,0,3)
56.05	1.6406	12.4	(2,-1,-1,0)
56.05	1.6406	12.4	(1,-2,1,0)
56.05	1.6406	12.4	(1,1,-2,0)
62.00	1.4967	31.7	(1,0,-1,3)
65.72	1.4208	1.3	(2,-2,0,0)
65.72	1.4208	1.3	(2,0,-2,0)
65.72	1.4208	1.3	(0,2,-2,0)
67.17	1.3936	16.4	(2,-1,-1,2)
67.17	1.3936	8.2	(1,1,-2,2)
68.37	1.3721	7.2	(2,-2,0,1)
68.37	1.3721	7.2	(2,0,-2,1)
68.37	1.3721	7.2	(0,2,-2,1)
71.43	1.3206	3.0	(0,0,0,4)
76.07	1.2513	2.9	(2,-2,0,2)
76.07	1.2513	2.9	(2,0,-2,2)
76.07	1.2513	2.9	(0,2,-2,2)

Get direct link

Energy Properties

Formation Energy/atom

-1.15532

eV/atom

Energy/atom

-13.63479

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-13.6348

eV/atom

Volume/atom

12.31

Å³

c/a Ratio

1.6098

Electronic Properties

Metallic

Non-metal

Band Gap

1.990

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

177.173

GPa

G_VRH

80.045

GPa

Young's Modulus E

208.705

GPa

Poisson Ratio ν

0.304

Pugh Ratio K/G

2.213

Vickers Hardness Est.

7.251

GPa

Ductility

Brittle

Anisotropy

0.755

Lame λ

123.810

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

0.7550

Homogeneous Poisson ν

0.3040

Debye Temperature

516.5

Sound Velocity

4,007.1

m/s

Homogeneity

0.3040

Related Tasks

Related computation task IDs (7)

aaacfsjy aaaclqqk aaadwkhr aaaehbjo aaaeoheu aaafxbqh aaagbnnj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1014244

Reference Citation

The crystal structure and related material properties of ZrZnN2 were obtained from the Materials Project database (MP-ID: mp-1014244, 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

Loading 3D structure…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_ZrZnN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.28125544
_cell_length_b   3.28125511
_cell_length_c   5.28227338
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001728
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZrZnN2
_chemical_formula_sum   'Zr1 Zn1 N2'
_cell_volume   49.25286162
_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
  Zr  Zr0  1  -0.00000000  0.00000000  0.00213068  1.0
  Zn  Zn1  1  0.66666700  0.33333300  0.45002818  1.0
  N  N2  1  0.33333300  0.66666700  0.26048738  1.0
  N  N3  1  0.66666700  0.33333300  0.81732377  1.0

Get direct link