ZnN

传统材料 TRA

MP-ID: mp-999469 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

ZnN

MP-ID

mp-999469

Elements

Sites

Density

6.8879

g/cm³

Volume

19.15

Å³

Cell a

2.6752

Cell b

2.6752

Cell c

2.6752

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 6)

2θ	d (Å)	I	hkl
33.50	2.6752	68.3	(1,0,0)
48.10	1.8917	100.0	(1,1,0)
59.88	1.5445	17.7	(1,1,1)
70.39	1.3376	14.2	(2,0,0)
80.24	1.1964	22.2	(2,1,0)
89.80	1.0922	29.0	(2,1,1)

Get direct link

Energy Properties

Formation Energy/atom

1.09894

eV/atom

Energy/atom

-7.92074

eV/atom

Energy above Hull

1.1347

eV/atom

Uncorrected Energy

-7.9207

eV/atom

Volume/atom

9.57

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

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

157.703

GPa

G_VRH

-83.941

GPa

Young's Modulus E

GPa

Poisson Ratio ν

Pugh Ratio K/G

-1.879

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-4.804

Lame λ

213.664

GPa

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Zn · 0.500

Element Family

N/A

Solute Fraction

0.500

Interstitial Fraction

0.500

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.589

Family

Zn-based Alloy

Matrix Element

Zn · 0.500

Related Tasks

Related computation task IDs (5)

aaaciebx aaadtjyl aaaegruf aaaetlgj aaafwvkb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-999469

Reference Citation

The crystal structure and related material properties of ZnN were obtained from the Materials Project database (MP-ID: mp-999469, 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_ZnN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.67519972
_cell_length_b   2.67519972
_cell_length_c   2.67519972
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnN
_chemical_formula_sum   'Zn1 N1'
_cell_volume   19.14558456
_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
  Zn  Zn0  1  -0.00000000  -0.00000000  -0.00000000  1.0
  N  N1  1  0.50000000  0.50000000  0.50000000  1.0

Get direct link