KN3

Traditional Materials TRA

MP-ID: mp-636056 · Space group: I4/mcm (#140)

Materials Project API

Basic Information

Formula

KN3

MP-ID

mp-636056

Elements

Sites

Density

1.0509

g/cm³

Volume

256.36

Å³

Cell a

7.2637

Cell b

7.2637

Cell c

7.2637

α Angle

123.25

β Angle

123.25

γ Angle

84.45

Space Group

I4/mcm

Point Group

4/mmm

Crystal System

Tetragonal

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
16.48	5.3787	80.9	(1,1,-1)
18.17	4.8817	35.7	(1,-1,0)
25.81	3.4519	100.0	(1,-1,1)
30.11	2.9676	1.9	(2,-1,-1)
30.78	2.9051	47.4	(2,0,-2)
33.32	2.6894	27.8	(2,2,-2)
36.82	2.4408	29.3	(2,-2,0)
38.21	2.3556	10.2	(2,2,-3)
40.59	2.2227	16.1	(3,-1,-1)
41.36	2.1832	15.1	(2,-2,1)
42.62	2.1215	41.0	(3,1,-3)
44.80	2.0229	3.7	(3,-1,-2)
48.28	1.8851	2.2	(3,-2,-1)
50.50	1.8074	19.5	(4,0,-2)
50.93	1.7929	3.0	(3,3,-3)
53.06	1.7259	5.8	(2,-2,2)
54.11	1.6950	12.4	(4,0,-3)
54.31	1.6890	1.3	(4,-1,-2)
55.95	1.6434	3.1	(3,-1,-3)
56.56	1.6272	3.3	(3,-3,0)
57.96	1.5911	6.0	(4,2,-4)
59.34	1.5575	1.5	(4,-2,-1)
59.92	1.5437	7.3	(3,-3,1)
62.60	1.4838	4.2	(4,-2,-2)

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Energy Properties

Formation Energy/atom

0.81586

eV/atom

Energy/atom

-7.53526

eV/atom

Energy above Hull

1.0370

eV/atom

Uncorrected Energy

-5.6401

eV/atom

Volume/atom

32.04

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.9998

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.015600

μB/Å³

Elastic Properties

K_VRH

4.298

GPa

G_VRH

4.717

GPa

Young's Modulus E

10.361

GPa

Poisson Ratio ν

0.098

Pugh Ratio K/G

0.911

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

-1.469

Lame λ

1.153

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

N · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.750

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.441

Family

Binary Alloy

Matrix Element

N · 0.750

Related Tasks

Related computation task IDs (4)

aaadqeir aaadvctj aaadwzhp aaaepmxq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-636056

Reference Citation

The crystal structure and related material properties of KN3 were obtained from the Materials Project database (MP-ID: mp-636056, 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_KN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.26370782
_cell_length_b   7.26370782
_cell_length_c   7.26370782
_cell_angle_alpha   123.25265380
_cell_angle_beta   123.25265380
_cell_angle_gamma   84.45290336
_symmetry_Int_Tables_number   1
_chemical_formula_structural   KN3
_chemical_formula_sum   'K2 N6'
_cell_volume   256.35762199
_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  0.50000000  0.50000000  0.00000000  1.0
  K  K1  1  0.00000000  0.00000000  0.00000000  1.0
  N  N2  1  0.94244500  0.55755500  0.50000000  1.0
  N  N3  1  0.05755500  0.44244500  0.50000000  1.0
  N  N4  1  0.44244500  0.94244500  0.38488900  1.0
  N  N5  1  0.75000000  0.75000000  0.00000000  1.0
  N  N6  1  0.25000000  0.25000000  0.00000000  1.0
  N  N7  1  0.55755500  0.05755500  0.61511100  1.0

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