LiGe2N3

Elasticity Data ELA

MP-ID: mp-1020059 · Space group: Cmc2_1 (#36)

Materials Project API

Basic Information

Formula

LiGe2N3

MP-ID

mp-1020059

Elements

Sites

Density

4.8542

g/cm³

Volume

132.89

Å³

Cell a

5.0490

Cell b

5.5133

Cell c

5.5128

α Angle

120.00

β Angle

90.00

γ Angle

90.00

Space Group

Cmc2_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
18.58	4.7745	33.3	(0,1,-1,-1)
18.59	4.7741	56.3	(0,0,0,1)
25.68	3.4691	96.8	(1,1,-2,-1)
32.48	2.7566	26.8	(0,2,-2,-1)
32.48	2.7564	53.3	(0,1,-1,-2)
35.56	2.5245	58.1	(2,0,-2,0)
37.16	2.4195	50.5	(1,2,-3,-1)
37.16	2.4194	100.0	(1,1,-2,-2)
37.68	2.3873	2.9	(0,2,-2,-2)
37.68	2.3871	8.8	(0,0,0,2)
40.42	2.2317	7.4	(2,1,-3,-1)
40.42	2.2317	11.0	(2,0,-2,1)
41.86	2.1582	14.2	(1,2,-3,-2)
48.92	1.8618	11.7	(2,2,-4,-1)
48.93	1.8617	22.1	(2,1,-3,-2)
50.58	1.8046	8.3	(0,3,-3,-2)
50.58	1.8045	1.6	(0,2,-2,-3)
50.58	1.8045	2.1	(0,1,-1,-3)
52.78	1.7345	2.6	(2,2,-4,-2)
52.78	1.7345	8.6	(2,0,-2,2)
53.96	1.6993	14.5	(1,2,-3,-3)
53.96	1.6992	5.6	(1,1,-2,-3)
57.95	1.5915	34.9	(0,3,-3,-3)
57.95	1.5914	17.1	(0,0,0,3)

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Energy Properties

Formation Energy/atom

-0.50848

eV/atom

Energy/atom

-6.53678

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-10.0745

eV/atom

Volume/atom

11.07

Å³

c/a Ratio

1.0919

Electronic Properties

Metallic

Non-metal

Band Gap

2.763

Direct Gap

Yes

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

122.768

GPa

G_VRH

86.576

GPa

Young's Modulus E

210.295

GPa

Poisson Ratio ν

0.215

Pugh Ratio K/G

1.418

Vickers Hardness Est.

15.069

GPa

Ductility

Ductile

Anisotropy

0.123

Lame λ

65.051

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

0.1230

Homogeneous Poisson ν

0.2150

Debye Temperature

623.6

Sound Velocity

4,669.7

m/s

Homogeneity

0.2150

Related Tasks

Related computation task IDs (4)

aaacgbsu aaaclroi aaaelrvn aaaezepx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1020059

Reference Citation

The crystal structure and related material properties of LiGe2N3 were obtained from the Materials Project database (MP-ID: mp-1020059, 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_LiGe2N3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.04899466
_cell_length_b   5.51326646
_cell_length_c   5.51281700
_cell_angle_alpha   120.00269705
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiGe2N3
_chemical_formula_sum   'Li2 Ge4 N6'
_cell_volume   132.89428294
_cell_formula_units_Z   2
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
  Li  Li0  1  0.49625130  0.34138190  -0.00000000  1.0
  Li  Li1  1  0.99625130  0.65861810  -0.00000000  1.0
  Ge  Ge2  1  0.49198751  0.66969502  0.67344986  1.0
  Ge  Ge3  1  0.49198751  0.99624515  0.32655014  1.0
  Ge  Ge4  1  0.99198751  0.33030498  0.32655014  1.0
  Ge  Ge5  1  0.99198751  0.00375485  0.67344986  1.0
  N  N6  1  0.12309650  0.66445438  0.62642210  1.0
  N  N7  1  0.12309650  0.03803228  0.37357790  1.0
  N  N8  1  0.62309650  0.33554562  0.37357790  1.0
  N  N9  1  0.62309650  0.96196772  0.62642210  1.0
  N  N10  1  0.09457868  0.29927528  -0.00000000  1.0
  N  N11  1  0.59457868  0.70072472  -0.00000000  1.0

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