K3BN2

Elasticity Data ELA

MP-ID: mp-1029756 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula

K3BN2

MP-ID

mp-1029756

Elements

Sites

Density

2.1379

g/cm³

Volume

485.05

Å³

Cell a

8.8172

Cell b

6.5003

Cell c

9.0801

α Angle

68.76

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/c

Point Group

2/m

Crystal System

Monoclinic

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
14.62	6.0586	2.0	(0,1,0)
17.76	4.9934	1.3	(1,1,0)
20.14	4.4086	12.3	(2,0,0)
22.74	3.9099	4.0	(2,0,1)
23.14	3.8437	6.9	(1,1,2)
23.32	3.8149	5.5	(1,0,2)
24.98	3.5647	7.0	(2,1,0)
29.11	3.0675	70.8	(2,1,2)
29.18	3.0601	10.2	(2,1,-1)
29.25	3.0528	62.1	(2,0,2)
29.29	3.0495	1.9	(1,2,1)
29.39	3.0389	3.9	(0,2,2)
29.49	3.0293	100.0	(0,2,0)
29.82	2.9967	1.3	(0,1,-2)
31.13	2.8730	26.0	(1,2,2)
31.42	2.8471	15.0	(1,1,3)
31.53	2.8373	24.9	(1,1,-2)
32.24	2.7764	3.5	(3,0,1)
33.35	2.6869	75.1	(1,0,3)
33.88	2.6459	30.4	(3,1,1)
33.90	2.6443	74.9	(3,1,0)
34.28	2.6160	6.2	(2,2,1)
35.89	2.5020	53.2	(2,2,2)
35.97	2.4967	17.8	(2,2,0)

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Energy Properties

Formation Energy/atom

-0.48418

eV/atom

Energy/atom

-7.76062

eV/atom

Energy above Hull

0.0360

eV/atom

Uncorrected Energy

-4.8710

eV/atom

Volume/atom

20.21

Å³

c/a Ratio

1.0298

Electronic Properties

Metallic

Non-metal

Band Gap

1.585

Direct Gap

Yes

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0024

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

29.455

GPa

G_VRH

12.232

GPa

Young's Modulus E

32.234

GPa

Poisson Ratio ν

0.318

Pugh Ratio K/G

2.408

Vickers Hardness Est.

0.095

GPa

Ductility

Brittle

Anisotropy

0.478

Lame λ

21.300

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

K · 0.500

Element Family

Alkali-AlkEarth

Solute Fraction

0.500

Interstitial Fraction

0.500

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.4780

Homogeneous Poisson ν

0.3180

Debye Temperature

465.3

Sound Velocity

2,677.8

m/s

Homogeneity

0.3180

Related Tasks

Related computation task IDs (3)

aaacgpjy aaaclrja aaadztie

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1029756

Reference Citation

The crystal structure and related material properties of K3BN2 were obtained from the Materials Project database (MP-ID: mp-1029756, 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_K3BN2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.81715500
_cell_length_b   6.50028900
_cell_length_c   9.08009497
_cell_angle_alpha   68.75574664
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K3BN2
_chemical_formula_sum   'K12 B4 N8'
_cell_volume   485.05171873
_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
  K  K0  1  0.04318700  0.74733000  0.99169700  1.0
  K  K1  1  0.54318700  0.25267000  0.50830300  1.0
  K  K2  1  0.95681300  0.25267000  0.00830300  1.0
  K  K3  1  0.45681300  0.74733000  0.49169700  1.0
  K  K4  1  0.46885500  0.76306500  0.88232400  1.0
  K  K5  1  0.96885500  0.23693500  0.61767600  1.0
  K  K6  1  0.53114500  0.23693500  0.11767600  1.0
  K  K7  1  0.03114500  0.76306500  0.38232400  1.0
  K  K8  1  0.29509900  0.25520300  0.81357800  1.0
  K  K9  1  0.79509900  0.74479700  0.68642200  1.0
  K  K10  1  0.70490100  0.74479700  0.18642200  1.0
  K  K11  1  0.20490100  0.25520300  0.31357800  1.0
  B  B12  1  0.17674000  0.78846700  0.67846400  1.0
  B  B13  1  0.67674000  0.21153300  0.82153600  1.0
  B  B14  1  0.82326000  0.21153300  0.32153600  1.0
  B  B15  1  0.32326000  0.78846700  0.17846400  1.0
  N  N16  1  0.09193300  0.60059000  0.72431600  1.0
  N  N17  1  0.59193300  0.39941000  0.77568400  1.0
  N  N18  1  0.90806700  0.39941000  0.27568400  1.0
  N  N19  1  0.40806700  0.60059000  0.22431600  1.0
  N  N20  1  0.26168200  0.97617800  0.63319100  1.0
  N  N21  1  0.76168200  0.02382200  0.86680900  1.0
  N  N22  1  0.73831800  0.02382200  0.36680900  1.0
  N  N23  1  0.23831800  0.97617800  0.13319100  1.0

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