BN

Elasticity Data ELA

MP-ID: mp-644751 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

MP-ID

mp-644751

Elements

Sites

Density

3.0369

g/cm³

Volume

54.28

Å³

Cell a

2.5915

Cell b

4.2921

Cell c

4.8801

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

Point Group

mmm

Crystal System

Orthorhombic

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 20)

2θ	d (Å)	I	hkl
27.68	3.2229	100.0	(0,1,1)
36.84	2.4400	39.3	(0,0,2)
40.67	2.2185	63.7	(1,1,0)
42.11	2.1460	6.7	(0,2,0)
42.62	2.1212	2.1	(0,1,2)
44.88	2.0196	8.3	(1,1,1)
46.21	1.9645	7.6	(0,2,1)
51.44	1.7765	1.6	(1,0,2)
56.02	1.6414	11.2	(1,1,2)
57.16	1.6115	1.1	(0,2,2)
59.00	1.5655	17.1	(1,2,1)
60.90	1.5211	23.3	(0,1,3)
73.02	1.2957	9.8	(2,0,0)
75.98	1.2525	15.2	(1,3,0)
78.38	1.2200	1.2	(0,0,4)
79.77	1.2022	4.5	(2,1,1)
83.36	1.1594	23.3	(1,2,3)
84.70	1.1444	3.7	(2,0,2)
87.56	1.1143	6.0	(1,3,2)
88.06	1.1092	1.1	(2,2,0)

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Energy Properties

Formation Energy/atom

-1.14074

eV/atom

Energy/atom

-9.37829

eV/atom

Energy above Hull

0.2722

eV/atom

Uncorrected Energy

-8.5166

eV/atom

Volume/atom

6.78

Å³

c/a Ratio

1.8831

Electronic Properties

Metallic

Non-metal

Band Gap

5.665

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

299.812

GPa

G_VRH

218.928

GPa

Young's Modulus E

528.214

GPa

Poisson Ratio ν

0.206

Pugh Ratio K/G

1.369

Vickers Hardness Est.

29.385

GPa

Ductility

Ductile

Anisotropy

1.011

Lame λ

153.860

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

1.000

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.0110

Homogeneous Poisson ν

0.2060

Debye Temperature

1,474.7

Sound Velocity

9,379.8

m/s

Homogeneity

0.2060

Related Tasks

Related computation task IDs (5)

aaabnvyv aaadvzpc aaadxmck aaaeowcf aaafblko

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-644751

Reference Citation

The crystal structure and related material properties of BN were obtained from the Materials Project database (MP-ID: mp-644751, 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_BN
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.59146400
_cell_length_b   4.29204900
_cell_length_c   4.88008900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   BN
_chemical_formula_sum   'B4 N4'
_cell_volume   54.27971941
_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
  B  B0  1  0.75000000  0.09290400  0.65958700  1.0
  B  B1  1  0.25000000  0.59290400  0.84041300  1.0
  B  B2  1  0.75000000  0.40709600  0.15958700  1.0
  B  B3  1  0.25000000  0.90709600  0.34041300  1.0
  N  N4  1  0.75000000  0.39351400  0.82113000  1.0
  N  N5  1  0.25000000  0.60648600  0.17887000  1.0
  N  N6  1  0.25000000  0.89351400  0.67887000  1.0
  N  N7  1  0.75000000  0.10648600  0.32113000  1.0

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