ZnGeN2

Elasticity Data ELA

MP-ID: mp-1029779 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula

ZnGeN2

MP-ID

mp-1029779

Elements

Sites

Density

5.5801

g/cm³

Volume

197.67

Å³

Cell a

6.4492

Cell b

5.5241

Cell c

5.5499

α Angle

88.70

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/c

Point Group

2/m

Crystal System

Monoclinic

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
15.97	5.5485	1.9	(0,0,1)
26.41	3.3743	37.0	(1,1,1)
26.86	3.3187	41.7	(1,1,-1)
27.66	3.2246	4.3	(2,0,0)
32.14	2.7847	100.0	(2,1,0)
32.27	2.7742	60.3	(0,0,2)
32.42	2.7613	33.6	(0,2,0)
35.22	2.5484	57.0	(1,0,2)
35.92	2.5003	66.1	(2,1,1)
36.00	2.4948	45.8	(0,2,1)
36.26	2.4774	68.3	(2,1,-1)
36.68	2.4500	30.6	(0,2,-1)
38.60	2.3326	11.0	(1,1,2)
38.70	2.3268	16.6	(1,2,1)
39.24	2.2958	8.1	(1,1,-2)
39.34	2.2903	22.6	(1,2,-1)
45.84	1.9797	3.4	(0,2,2)
45.91	1.9767	14.1	(2,1,2)
46.47	1.9542	9.2	(2,1,-2)
46.95	1.9352	4.0	(0,2,-2)
48.08	1.8926	2.9	(1,2,2)
48.17	1.8892	12.2	(3,1,1)
48.44	1.8793	9.9	(3,1,-1)
49.15	1.8536	6.2	(1,2,-2)

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Energy Properties

Formation Energy/atom

-0.29128

eV/atom

Energy/atom

-10.55130

eV/atom

Energy above Hull

0.0686

eV/atom

Uncorrected Energy

-5.7632

eV/atom

Volume/atom

12.35

Å³

c/a Ratio

0.8606

Electronic Properties

Metallic

Non-metal

Band Gap

1.524

Direct Gap

Yes

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

148.878

GPa

G_VRH

74.731

GPa

Young's Modulus E

192.058

GPa

Poisson Ratio ν

0.285

Pugh Ratio K/G

1.992

Vickers Hardness Est.

8.138

GPa

Ductility

Brittle

Anisotropy

0.124

Lame λ

99.057

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

0.1240

Homogeneous Poisson ν

0.2850

Debye Temperature

525.3

Sound Velocity

4,080.0

m/s

Homogeneity

0.2850

Related Tasks

Related computation task IDs (4)

aaacgpkj aaaclrgv aaadvjje aaaeaedy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1029779

Reference Citation

The crystal structure and related material properties of ZnGeN2 were obtained from the Materials Project database (MP-ID: mp-1029779, 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_ZnGeN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.44915000
_cell_length_b   5.52410200
_cell_length_c   5.54989909
_cell_angle_alpha   88.69745363
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnGeN2
_chemical_formula_sum   'Zn4 Ge4 N8'
_cell_volume   197.66829585
_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
  Zn  Zn0  1  0.13278900  0.40586900  0.32408100  1.0
  Zn  Zn1  1  0.63278900  0.09413100  0.67591900  1.0
  Zn  Zn2  1  0.86721100  0.59413100  0.67591900  1.0
  Zn  Zn3  1  0.36721100  0.90586900  0.32408100  1.0
  Ge  Ge4  1  0.63731000  0.41570200  0.16749000  1.0
  Ge  Ge5  1  0.13731000  0.08429800  0.83251000  1.0
  Ge  Ge6  1  0.36269000  0.58429800  0.83251000  1.0
  Ge  Ge7  1  0.86269000  0.91570200  0.16749000  1.0
  N  N8  1  0.12181100  0.07644500  0.17805300  1.0
  N  N9  1  0.62181100  0.42355500  0.82194700  1.0
  N  N10  1  0.87818900  0.92355500  0.82194700  1.0
  N  N11  1  0.37818900  0.57644500  0.17805300  1.0
  N  N12  1  0.64714300  0.10102800  0.29740500  1.0
  N  N13  1  0.14714300  0.39897200  0.70259500  1.0
  N  N14  1  0.35285700  0.89897200  0.70259500  1.0
  N  N15  1  0.85285700  0.60102800  0.29740500  1.0

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