Ge3N4

Elasticity Data ELA

MP-ID: mp-672289 · Space group: P31c (#159)

Materials Project API

Basic Information

Formula

Ge3N4

MP-ID

mp-672289

Elements

Sites

Density

5.2254

g/cm³

Volume

348.22

Å³

Cell a

8.2234

Cell b

8.2234

Cell c

5.9460

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P31c

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
12.43	7.1217	3.7	(1,0,-1,0)
12.43	7.1217	7.5	(1,-1,0,0)
19.45	4.5643	75.1	(1,0,-1,1)
21.61	4.1117	34.1	(2,-1,-1,0)
25.01	3.5608	25.7	(2,0,-2,0)
29.23	3.0549	89.7	(2,0,-2,1)
30.06	2.9730	11.2	(0,0,0,2)
32.64	2.7435	93.2	(1,0,-1,2)
33.29	2.6917	100.0	(3,-1,-2,0)
36.65	2.4522	53.2	(3,-1,-2,1)
36.65	2.4522	53.2	(3,-2,-1,1)
37.32	2.4092	3.8	(2,-1,-1,2)
37.90	2.3739	1.6	(3,0,-3,0)
37.90	2.3739	3.2	(3,-3,0,0)
39.49	2.2821	23.2	(2,0,-2,2)
39.49	2.2821	46.4	(2,-2,0,2)
40.94	2.2047	18.2	(3,0,-3,1)
40.94	2.2047	36.3	(3,-3,0,1)
44.05	2.0558	6.0	(4,-2,-2,0)
45.46	1.9954	5.2	(3,-1,-2,2)
45.46	1.9954	5.2	(3,-2,-1,2)
45.95	1.9752	2.5	(4,-1,-3,0)
45.95	1.9752	5.0	(4,-3,-1,0)
47.63	1.9094	11.7	(1,0,-1,3)

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Energy Properties

Formation Energy/atom

-0.19259

eV/atom

Energy/atom

-11.35415

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.3542

eV/atom

Volume/atom

12.44

Å³

c/a Ratio

0.7231

Electronic Properties

Metallic

Non-metal

Band Gap

2.081

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

163.420

GPa

G_VRH

90.833

GPa

Young's Modulus E

229.904

GPa

Poisson Ratio ν

0.266

Pugh Ratio K/G

1.799

Vickers Hardness Est.

11.066

GPa

Ductility

Brittle

Anisotropy

0.103

Lame λ

102.865

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

N · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.571

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.1030

Homogeneous Poisson ν

0.2660

Debye Temperature

595.7

Sound Velocity

4,637.2

m/s

Homogeneity

0.2660

Related Tasks

Related computation task IDs (5)

aaabqonh aaadwjst aaaempdj aaaetqob aaafomxd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-672289

Reference Citation

The crystal structure and related material properties of Ge3N4 were obtained from the Materials Project database (MP-ID: mp-672289, 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_Ge3N4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.22337156
_cell_length_b   8.22337051
_cell_length_c   5.94597379
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999215
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ge3N4
_chemical_formula_sum   'Ge12 N16'
_cell_volume   348.21977320
_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
  Ge  Ge0  1  0.16761955  0.25336892  0.02372279  1.0
  Ge  Ge1  1  0.48860089  0.57098609  0.72691243  1.0
  Ge  Ge2  1  0.25336892  0.16761955  0.52372179  1.0
  Ge  Ge3  1  0.08238521  0.51139911  0.72691243  1.0
  Ge  Ge4  1  0.91761479  0.42901391  0.22691243  1.0
  Ge  Ge5  1  0.83238045  0.08575037  0.52372179  1.0
  Ge  Ge6  1  0.74663108  0.91424963  0.02372279  1.0
  Ge  Ge7  1  0.51139911  0.08238521  0.22691243  1.0
  Ge  Ge8  1  0.42901391  0.91761479  0.72691243  1.0
  Ge  Ge9  1  0.91424963  0.74663108  0.52372179  1.0
  Ge  Ge10  1  0.57098609  0.48860089  0.22691243  1.0
  Ge  Ge11  1  0.08575037  0.83238045  0.02372279  1.0
  N  N12  1  0.68012296  0.99682375  0.77015335  1.0
  N  N13  1  0.00317625  0.68330121  0.77015335  1.0
  N  N14  1  0.61162508  0.65643500  0.99923872  1.0
  N  N15  1  0.04480892  0.38837492  0.99923872  1.0
  N  N16  1  0.31987704  0.31669879  0.27015335  1.0
  N  N17  1  0.95519108  0.34356500  0.49923872  1.0
  N  N18  1  0.68330121  0.00317625  0.27015335  1.0
  N  N19  1  -0.00000000  -0.00000000  0.02443343  1.0
  N  N20  1  0.34356500  0.95519108  0.99923872  1.0
  N  N21  1  0.31669879  0.31987704  0.77015335  1.0
  N  N22  1  0.99682375  0.68012296  0.27015335  1.0
  N  N23  1  0.65643500  0.61162508  0.49923872  1.0
  N  N24  1  -0.00000000  -0.00000000  0.52443343  1.0
  N  N25  1  0.66666700  0.33333300  0.16549071  1.0
  N  N26  1  0.38837492  0.04480892  0.49923872  1.0
  N  N27  1  0.33333300  0.66666700  0.66549071  1.0

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