mp-2653: BN (hexagonal, P6

material

BN

ID:

mp-2653

DOI:

10.17188/1201185

Electronic Structure
X-Ray Diffraction
X-Ray Absorption
Substrates
Elasticity
Piezoelectricity
Dielectric Properties
Similar Structures
Calculation Summary
Provenance/Citation

Tags: Boron nitride Boron nitride - w Boron nitride - HP

Material Details

Final Magnetic Moment 0.000 μ_B Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering NM
Formation Energy / Atom -1.378 eV Calculated formation energy from the elements normalized to per atom in the unit cell.
Energy Above Hull / Atom 0.095 eV The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.
Density 3.45 g/cm³ The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)
Decomposes To BN
Band Gap 5.363 eV In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin P6₃mc [186]
Hall P 6c 2c
Point Group 6mm
Crystal System hexagonal

Electronic Structure

Topological data for ICSD ID 41486 from Topological Materials Database

Topological Classification

trivial*

Subclassification

LCEBR^†

* trivial insulator or metal

^† Linear Combination of Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

X-Ray Diffraction

Select radiation source:

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV

3 eV

FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:

substrate material	substrate orientation	film orientation	elastic energy [meV]	MCIA^† [Å²]
Au (mp-81)	<1 1 1>	<0 0 1>	0.000	90.5
GaN (mp-804)	<0 0 1>	<0 0 1>	0.000	107.4
Cu (mp-30)	<1 1 1>	<0 0 1>	0.002	22.6
YVO₄ (mp-19133)	<1 1 0>	<1 0 1>	0.003	195.0
SrTiO₃ (mp-4651)	<1 0 1>	<0 0 1>	0.012	107.4
CsI (mp-614603)	<1 1 1>	<0 0 1>	0.017	107.4
LiGaO₂ (mp-5854)	<0 1 1>	<1 0 0>	0.019	43.2
Ag (mp-124)	<1 1 1>	<0 0 1>	0.033	90.5
TiO₂ (mp-2657)	<1 1 0>	<1 0 0>	0.033	97.2
CdS (mp-672)	<1 0 1>	<1 1 0>	0.038	130.9
TbScO₃ (mp-31119)	<1 1 0>	<1 1 1>	0.046	254.0
Te₂Mo (mp-602)	<1 0 0>	<0 0 1>	0.050	271.4
TiO₂ (mp-390)	<1 0 1>	<1 0 0>	0.052	118.8
PbS (mp-21276)	<1 0 0>	<1 0 0>	0.055	108.0
PbS (mp-21276)	<1 1 1>	<1 1 0>	0.056	187.0
BaF₂ (mp-1029)	<1 1 1>	<0 0 1>	0.059	67.9
CdS (mp-672)	<1 0 0>	<1 0 0>	0.065	86.4
DyScO₃ (mp-31120)	<1 1 0>	<1 1 1>	0.070	254.0
Y₃Fe₅O₁₂ (mp-19648)	<1 0 0>	<1 1 1>	0.089	156.3
CdS (mp-672)	<1 1 1>	<1 0 1>	0.097	207.2
WS₂ (mp-224)	<1 0 0>	<1 0 1>	0.097	182.8
C (mp-48)	<0 0 1>	<0 0 1>	0.101	67.9
PbSe (mp-2201)	<1 1 1>	<0 0 1>	0.103	67.9
MgO (mp-1265)	<1 0 0>	<1 0 0>	0.103	54.0
BaTiO₃ (mp-5986)	<1 1 1>	<1 0 0>	0.106	86.4
ZrO₂ (mp-2858)	<1 0 -1>	<1 1 1>	0.110	214.9
CdWO₄ (mp-19387)	<1 1 1>	<1 1 1>	0.111	156.3
Fe₂O₃ (mp-24972)	<0 0 1>	<0 0 1>	0.112	22.6
Bi₂Te₃ (mp-34202)	<0 0 1>	<0 0 1>	0.115	17.0
YVO₄ (mp-19133)	<0 0 1>	<1 0 0>	0.124	259.1
Al₂O₃ (mp-1143)	<1 0 1>	<1 1 0>	0.126	130.9
GdScO₃ (mp-5690)	<1 1 0>	<1 1 1>	0.132	254.0
BaTiO₃ (mp-5986)	<1 0 1>	<0 0 1>	0.140	186.6
Te₂W (mp-22693)	<1 0 0>	<0 0 1>	0.142	197.9
GaSe (mp-1943)	<1 0 0>	<1 0 0>	0.144	269.9
Cu (mp-30)	<1 0 0>	<1 0 0>	0.146	64.8
TbScO₃ (mp-31119)	<0 0 1>	<1 0 1>	0.147	158.4
Te₂Mo (mp-602)	<1 1 0>	<1 0 1>	0.149	280.3
SiC (mp-11714)	<1 1 0>	<1 0 1>	0.152	109.7
CeO₂ (mp-20194)	<1 1 0>	<1 1 0>	0.154	168.3
Si (mp-149)	<1 1 0>	<1 1 0>	0.158	168.3
GaSb (mp-1156)	<1 1 1>	<0 0 1>	0.159	67.9
KCl (mp-23193)	<1 0 0>	<1 0 0>	0.160	161.9
AlN (mp-661)	<1 1 0>	<1 0 1>	0.163	109.7
SiC (mp-11714)	<1 1 1>	<0 0 1>	0.164	271.4
InP (mp-20351)	<1 1 0>	<1 1 0>	0.169	149.6
Ga₂O₃ (mp-886)	<1 0 0>	<1 0 0>	0.186	183.5
Fe₃O₄ (mp-19306)	<1 0 0>	<1 0 0>	0.193	215.9
WS₂ (mp-224)	<1 1 0>	<0 0 1>	0.193	311.0
GdScO₃ (mp-5690)	<1 0 0>	<1 1 1>	0.203	234.4

Up to 50 entries displayed.

^†minimal coincident interface area.

Elasticity

Reference for tensor and properties:

Visualize with ELATE

Stiffness Tensor Cij (GPa)
929	130	57	0	0	0
130	929	57	0	0	0
57	57	1013	0	0	0
0	0	0	329	0	0
0	0	0	0	329	0
0	0	0	0	0	400

Compliance Tensor Sij (10^-12Pa^-1)
1.1	-0.2	-0.1	0	0	0
-0.2	1.1	-0.1	0	0	0
-0.1	-0.1	1	0	0	0
0	0	0	3	0	0
0	0	0	0	3	0
0	0	0	0	0	2.5

Shear Modulus G_V 387 GPa	Bulk Modulus K_V 373 GPa
Shear Modulus G_R 380 GPa	Bulk Modulus K_R 373 GPa
Shear Modulus G_VRH 383 GPa	Bulk Modulus K_VRH 373 GPa
Elastic Anisotropy 0.10	Poisson's Ratio 0.12

Piezoelectricity

Reference for tensor and properties: Methodology

Piezoelectric Tensor e_ij (C/m²)
0.00000	0.00000	0.00000	0.00000	0.39360
0.00000	0.00000	0.00000	0.39359	0.00000
0.40327	0.40327	-1.09478	0.00000	0.00000

Piezoelectric Modulus ‖e_ij‖_max

1.23442 C/m²

Crystallographic Direction v_max
0.00000
-1.00000
-0.00000

Dielectric Properties

Reference for tensor and properties: Methodology

Dielectric Tensor ε_ij^∞ (electronic contribution)
4.57	0.00	0.00
0.00	4.57	0.00
0.00	0.00	4.73

Dielectric Tensor ε_ij (total)
6.71	0.00	0.00
0.00	6.71	0.00
0.00	0.00	7.28

Polycrystalline dielectric constant ε_poly^∞
(electronic contribution)

4.62

Polycrystalline dielectric constant ε_poly
(total)

6.90

Refractive Index n

2.15

Potentially ferroelectric?

Unknown

Similar Structures

Explanation of dissimilarity measure: Documentation.

material	dissimilarity	E_hull	# of elements
BeSiN₂ (mp-7913)	0.0736	0.000	3
LiInSe₂ (mp-20310)	0.1007	0.001	3
ZnSnN₂ (mp-1029469)	0.0816	0.000	3
Zn₂SbN₃ (mp-1029334)	0.1464	0.006	3
Cu₃AsS₄ (mp-3345)	0.1612	0.000	3
CoCu₂SiS₄ (mp-556830)	0.2824	0.065	4
Li₂ZnSnS₄ (mp-555186)	0.1834	0.000	4
ZnCu₂GeS₄ (mp-6408)	0.2761	0.000	4
CoCu₂SiS₄ (mp-11769)	0.2786	0.065	4
ZnCu₂SiTe₄ (mp-1078498)	0.2832	0.000	4
BAs (mp-984718)	0.0162	0.090	2
GaSb (mp-1018059)	0.0200	0.013	2
BP (mp-1008559)	0.0001	0.011	2
InSb (mp-1007661)	0.0127	0.017	2
SiGe (mp-978534)	0.0195	0.041	2
Ge (mp-1007760)	0.0215	0.022	1
Si (mp-165)	0.0178	0.013	1
C (mp-611426)	0.2074	0.146	1
C (mp-47)	0.0169	0.162	1
Ge (mp-1091415)	0.2230	0.014	1

Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). E_hull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type GGA	Energy Cutoff 520 eV
# of K-points None	U Values --
Pseudopotentials VASP PAW: B N	Final Energy/Atom -8.6941 eV
Corrected Energy -34.7765 eV How do we arrive at this value? -34.7765 eV = -34.7765 eV (uncorrected energy) Definitions of corrections

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation

ICSD IDs

614869
614873
162873
236994
41486
236993
183257

Submitted by

Materials Project

User remarks:

Boron nitride - HP

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)

material

BN

ID:

mp-2653

DOI:

10.17188/1201185

BibTeX Citation

Material Details

Final Magnetic Moment

Magnetic Ordering

Formation Energy / Atom

Energy Above Hull / Atom

Density

Decomposes To

Band Gap

Space Group

Hermann Mauguin

Hall

Point Group

Crystal System

Electronic Structure

Topological Classification

Subclassification

Band Structure and Density of States

X-Ray Diffraction

X-Ray Absorption Spectra

Substrates

Elasticity

Stiffness Tensor Cij (GPa)

Compliance Tensor Sij (10-12Pa-1)

Shear Modulus GV

Bulk Modulus KV

Shear Modulus GR

Bulk Modulus KR

Shear Modulus GVRH

Bulk Modulus KVRH

Elastic Anisotropy

Poisson's Ratio

Piezoelectricity

Piezoelectric Tensor eij (C/m2)

Piezoelectric Modulus ‖eij‖max

Crystallographic Direction vmax

Dielectric Properties

Dielectric Tensor εij∞ (electronic contribution)

Dielectric Tensor εij (total)

Polycrystalline dielectric constant εpoly∞ (electronic contribution)

Polycrystalline dielectric constant εpoly (total)

Refractive Index n

Potentially ferroelectric?

Similar Structures

Calculation Summary

Elasticity

Structure Optimization

Run Type

Energy Cutoff

# of K-points

U Values

Pseudopotentials

Final Energy/Atom

Corrected Energy

Energy Corrections

MPRelaxSet Potcar Correction

MP Gas Correction

MP Anion Correction

MP Advanced Correction

Detailed input parameters and outputs for all calculations

JSON History

BibTex Citation

ICSD IDs

Submitted by

User remarks:

Compliance Tensor Sij (10^-12Pa^-1)

Shear Modulus G_V

Bulk Modulus K_V

Shear Modulus G_R

Bulk Modulus K_R

Shear Modulus G_VRH

Bulk Modulus K_VRH

Piezoelectric Tensor e_ij (C/m²)

Piezoelectric Modulus ‖e_ij‖_max

Crystallographic Direction v_max

Dielectric Tensor ε_ij^∞ (electronic contribution)

Dielectric Tensor ε_ij (total)

Polycrystalline dielectric constant ε_poly^∞
(electronic contribution)

Polycrystalline dielectric constant ε_poly
(total)