K3N

Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-11801 · Space group: P6_3/mcm (#193)

Materials Project API

Basic Information

Formula

K3N

MP-ID

mp-11801

Elements

Sites

Density

1.1636

g/cm³

Volume

374.76

Å³

Cell a

7.7492

Cell b

7.7492

Cell c

7.2062

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mcm

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

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
13.19	6.7110	79.9	(1,0,-1,0)
22.95	3.8746	9.6	(2,-1,-1,0)
24.71	3.6031	28.6	(0,0,0,2)
26.11	3.4126	100.0	(2,-1,-1,1)
26.56	3.3555	3.8	(2,0,-2,0)
28.11	3.1745	3.8	(1,0,-1,2)
33.98	2.6386	22.6	(2,-1,-1,2)
35.39	2.5365	2.0	(3,-1,-2,0)
36.59	2.4556	4.5	(2,-2,0,2)
36.59	2.4556	9.0	(2,0,-2,2)
37.59	2.3926	46.7	(3,-1,-2,1)
40.32	2.2370	10.2	(3,0,-3,0)
43.64	2.0741	11.5	(3,-1,-2,2)
44.37	2.0416	20.4	(2,-1,-1,3)
47.86	1.9005	5.1	(3,0,-3,2)
48.67	1.8709	1.6	(4,-2,-2,1)
48.94	1.8613	6.3	(4,-1,-3,0)
50.67	1.8016	5.1	(0,0,0,4)
52.46	1.7441	15.7	(3,-1,-2,3)
52.60	1.7400	3.1	(1,0,-1,4)
53.72	1.7063	4.0	(4,-2,-2,2)
54.71	1.6778	10.8	(4,0,-4,0)
55.57	1.6537	2.8	(4,-1,-3,2)
56.32	1.6336	1.5	(2,-1,-1,4)

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Energy Properties

Formation Energy/atom

0.46041

eV/atom

Energy/atom

-6.33547

eV/atom

Energy above Hull

0.5341

eV/atom

Uncorrected Energy

-2.4318

eV/atom

Volume/atom

46.85

Å³

c/a Ratio

0.9299

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0154

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000040

μB/Å³

Elastic Properties

K_VRH

2.720

GPa

G_VRH

1.430

GPa

Young's Modulus E

3.650

GPa

Poisson Ratio ν

0.276

Pugh Ratio K/G

1.902

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

28.170

Lame λ

1.767

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

K · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.250

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.521

Family

Binary Alloy

Matrix Element

K · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

28.1700

Homogeneous Poisson ν

0.2760

Debye Temperature

214.9

Sound Velocity

1,234.6

m/s

Homogeneity

0.2760

Related Tasks

Related computation task IDs (5)

aaaddovt aaadmxym aaadsocw aaaetvzl aaafcdos

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-11801

Reference Citation

The crystal structure and related material properties of K3N were obtained from the Materials Project database (MP-ID: mp-11801, 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…

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Raw CIF Data

# generated using pymatgen
data_K3N
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.74924026
_cell_length_b   7.74924026
_cell_length_c   7.20620500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000222
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K3N
_chemical_formula_sum   'K6 N2'
_cell_volume   374.76194722
_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
  K  K0  1  0.00000000  0.73563300  0.75000000  1.0
  K  K1  1  0.00000000  0.26436700  0.25000000  1.0
  K  K2  1  0.73563300  0.73563300  0.25000000  1.0
  K  K3  1  0.73563300  0.00000000  0.75000000  1.0
  K  K4  1  0.26436700  0.26436700  0.75000000  1.0
  K  K5  1  0.26436700  0.00000000  0.25000000  1.0
  N  N6  1  0.00000000  0.00000000  0.50000000  1.0
  N  N7  1  0.00000000  0.00000000  0.00000000  1.0

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