K2CN2

Elasticity Data ELA

MP-ID: mp-10408 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

K2CN2

MP-ID

mp-10408

Elements

Sites

Density

2.1888

g/cm³

Volume

89.69

Å³

Cell a

4.0481

Cell b

4.0481

Cell c

5.7708

α Angle

76.96

β Angle

76.96

γ Angle

89.08

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

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
22.56	3.9410	2.9	(1,0,0)
24.64	3.6126	13.1	(1,0,1)
30.83	2.9002	38.3	(1,0,-1)
30.83	2.9002	38.3	(0,1,-1)
31.51	2.8393	100.0	(1,-1,0)
31.58	2.8330	80.3	(1,1,1)
32.72	2.7370	13.6	(1,1,0)
32.72	2.7369	44.4	(0,0,2)
35.41	2.5350	57.6	(1,0,2)
38.45	2.3411	7.3	(1,1,2)
41.29	2.1867	14.5	(1,1,-1)
45.21	2.0054	49.6	(2,0,1)
46.06	1.9705	9.4	(2,0,0)
46.06	1.9705	14.8	(1,-1,-2)
46.06	1.9705	14.8	(1,-1,2)
49.99	1.8246	3.1	(0,0,3)
50.53	1.8063	5.2	(2,0,2)
50.58	1.8046	9.6	(1,1,3)
52.12	1.7549	2.3	(2,-1,1)
52.69	1.7372	11.8	(2,1,0)
52.85	1.7324	6.2	(2,0,-1)
52.85	1.7324	6.2	(0,2,-1)
53.26	1.7199	5.3	(2,1,2)
54.40	1.6866	7.2	(1,1,-2)

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Energy Properties

Formation Energy/atom

-0.61529

eV/atom

Energy/atom

-8.66355

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-8.6636

eV/atom

Volume/atom

17.94

Å³

c/a Ratio

1.4256

Electronic Properties

Metallic

Non-metal

Band Gap

3.143

Direct Gap

Yes

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0106

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000120

μB/Å³

Elastic Properties

K_VRH

31.342

GPa

G_VRH

14.596

GPa

Young's Modulus E

37.904

GPa

Poisson Ratio ν

0.298

Pugh Ratio K/G

2.147

Vickers Hardness Est.

0.925

GPa

Ductility

Brittle

Anisotropy

1.291

Lame λ

21.611

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

K · 0.400

Element Family

Alkali-AlkEarth

Solute Fraction

0.600

Interstitial Fraction

0.600

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.2910

Homogeneous Poisson ν

0.2980

Debye Temperature

470.4

Sound Velocity

2,883.9

m/s

Homogeneity

0.2980

Related Tasks

Related computation task IDs (7)

aaacmwtv aaadmnah aaaehanr aaaenbcr aaafauwh aaafxgsw aaagbnai

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-10408

Reference Citation

The crystal structure and related material properties of K2CN2 were obtained from the Materials Project database (MP-ID: mp-10408, 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_K2CN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.04809794
_cell_length_b   4.04809783
_cell_length_c   5.77078314
_cell_angle_alpha   76.95677338
_cell_angle_beta   76.95678104
_cell_angle_gamma   89.07626391
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2CN2
_chemical_formula_sum   'K2 C1 N2'
_cell_volume   89.68931949
_cell_formula_units_Z   1
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  0.67396174  0.67396174  0.71212393  1.0
  K  K1  1  0.32603826  0.32603826  0.28787607  1.0
  C  C2  1  -0.00000000  -0.00000000  0.00000000  1.0
  N  N3  1  0.84290955  0.84290955  0.20420337  1.0
  N  N4  1  0.15709045  0.15709045  0.79579663  1.0

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