mp-1479: BP (cubic, F-43m, 216)

material

BP

ID:

mp-1479

DOI:

10.17188/1190893

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

Tags: Boron phosphide Boron phosphide (1/1)

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 Unknown
Formation Energy / Atom -0.412 eV Calculated formation energy from the elements normalized to per atom in the unit cell.
Energy Above Hull / Atom 0.000 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 2.95 g/cm³ The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)
Decomposes To Stable
Band Gap 1.244 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 F43m [216]
Hall F 4 2 3
Point Group 43m
Crystal System cubic

Band Structure

Density of States

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

sign indicates spin ↑ ↓

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]
GaAs (mp-2534)	<1 0 0>	<1 0 0>	0.000	165.4
GaN (mp-804)	<0 0 1>	<1 1 1>	0.000	35.8
CdS (mp-672)	<0 0 1>	<1 1 1>	0.002	107.4
ZnSe (mp-1190)	<1 0 0>	<1 0 0>	0.007	165.4
SiC (mp-11714)	<0 0 1>	<1 1 1>	0.009	107.4
SrTiO₃ (mp-4651)	<1 0 1>	<1 1 1>	0.010	107.4
SiC (mp-7631)	<0 0 1>	<1 1 1>	0.012	107.4
Ge (mp-32)	<1 0 0>	<1 0 0>	0.012	165.4
PbS (mp-21276)	<1 1 1>	<1 1 1>	0.012	250.7
CsI (mp-614603)	<1 1 0>	<1 1 0>	0.013	87.7
CsI (mp-614603)	<1 1 1>	<1 1 1>	0.014	107.4
LiGaO₂ (mp-5854)	<1 0 1>	<1 0 0>	0.016	268.8
Te₂Mo (mp-602)	<0 0 1>	<1 1 1>	0.017	143.2
SrTiO₃ (mp-4651)	<1 0 0>	<1 1 0>	0.024	87.7
MgAl₂O₄ (mp-3536)	<1 0 0>	<1 0 0>	0.030	268.8
C (mp-48)	<0 0 1>	<1 1 1>	0.031	143.2
LiGaO₂ (mp-5854)	<1 0 0>	<1 1 0>	0.034	175.4
LiNbO₃ (mp-3731)	<1 0 1>	<1 1 0>	0.043	233.9
YAlO₃ (mp-3792)	<0 1 0>	<1 1 0>	0.047	116.9
LiF (mp-1138)	<1 0 0>	<1 0 0>	0.050	82.7
InAs (mp-20305)	<1 1 0>	<1 1 0>	0.053	321.6
Bi₂Se₃ (mp-541837)	<0 0 1>	<1 1 1>	0.060	107.4
GaN (mp-804)	<1 0 1>	<1 0 0>	0.067	227.4
ZnTe (mp-2176)	<1 1 0>	<1 1 0>	0.068	321.6
WS₂ (mp-224)	<1 0 1>	<1 0 0>	0.081	186.1
KCl (mp-23193)	<1 0 0>	<1 0 0>	0.088	41.3
YVO₄ (mp-19133)	<0 0 1>	<1 0 0>	0.090	103.4
C (mp-66)	<1 0 0>	<1 0 0>	0.092	103.4
KCl (mp-23193)	<1 1 0>	<1 1 0>	0.094	58.5
MgF₂ (mp-1249)	<1 0 0>	<1 0 0>	0.094	248.1
LiGaO₂ (mp-5854)	<1 1 0>	<1 1 1>	0.094	143.2
TiO₂ (mp-390)	<0 0 1>	<1 0 0>	0.111	186.1
Cu (mp-30)	<1 0 0>	<1 0 0>	0.111	103.4
Al (mp-134)	<1 0 0>	<1 0 0>	0.140	82.7
YVO₄ (mp-19133)	<1 1 0>	<1 1 0>	0.140	263.1
MgO (mp-1265)	<1 0 0>	<1 0 0>	0.149	165.4
ZrO₂ (mp-2858)	<0 1 1>	<1 0 0>	0.149	351.5
LiGaO₂ (mp-5854)	<0 1 0>	<1 0 0>	0.153	165.4
BN (mp-984)	<1 1 1>	<1 0 0>	0.154	268.8
SrTiO₃ (mp-4651)	<0 0 1>	<1 1 1>	0.155	250.7
MgO (mp-1265)	<1 1 0>	<1 1 0>	0.159	233.9
LiF (mp-1138)	<1 1 0>	<1 1 0>	0.161	263.1
MgF₂ (mp-1249)	<1 0 1>	<1 1 0>	0.181	263.1
KP(HO₂)₂ (mp-23959)	<0 1 0>	<1 0 0>	0.184	310.1
WS₂ (mp-224)	<0 0 1>	<1 1 1>	0.186	35.8
MoS₂ (mp-1434)	<0 0 1>	<1 1 1>	0.187	35.8
YAlO₃ (mp-3792)	<1 0 1>	<1 0 0>	0.189	248.1
NdGaO₃ (mp-3196)	<1 0 0>	<1 1 0>	0.212	87.7
TeO₂ (mp-2125)	<1 0 1>	<1 0 0>	0.227	310.1
KTaO₃ (mp-3614)	<1 0 0>	<1 0 0>	0.233	82.7

Up to 50 entries displayed.

^†minimal coincident interface area.

Elasticity

Reference for tensor and properties:

Visualize with ELATE

Stiffness Tensor Cij (GPa)
337	72	72	0	0	0
72	337	72	0	0	0
72	72	337	0	0	0
0	0	0	186	0	0
0	0	0	0	186	0
0	0	0	0	0	186

Compliance Tensor Sij (10^-12Pa^-1)
3.2	-0.6	-0.6	0	0	0
-0.6	3.2	-0.6	0	0	0
-0.6	-0.6	3.2	0	0	0
0	0	0	5.4	0	0
0	0	0	0	5.4	0
0	0	0	0	0	5.4

Shear Modulus G_V 164 GPa	Bulk Modulus K_V 161 GPa
Shear Modulus G_R 160 GPa	Bulk Modulus K_R 161 GPa
Shear Modulus G_VRH 162 GPa	Bulk Modulus K_VRH 161 GPa
Elastic Anisotropy 0.14	Poisson's Ratio 0.12

Piezoelectricity

Reference for tensor and properties: Methodology


-0.02118	0.00000	0.00000
0.00000	-0.02118	0.00000
0.00000	0.00000	-0.02118

Piezoelectric Modulus ‖e_ij‖_max

0.01223 C/m²

Crystallographic Direction v_max
1.00000
1.00000
1.00000

Dielectric Properties

Reference for tensor and properties: Methodology

Dielectric Tensor ε_ij^∞ (electronic contribution)
9.18	-0.00	-0.00
0.00	9.18	-0.00
0.00	0.00	9.18

Dielectric Tensor ε_ij (total)
9.27	0.00	0.00
0.00	9.27	0.00
0.00	0.00	9.27

Polycrystalline dielectric constant ε_poly^∞
(electronic contribution)

9.18

Polycrystalline dielectric constant ε_poly
(total)

9.27

Refractive Index n

3.03

Potentially ferroelectric?

False

Equations of State

Reference:

Equation	E₀ (eV)	V₀ (Å³)	B	C
mie_gruneisen	-6.454	11.757	8.988	4.329
pack_evans_james	-6.454	11.757	0.997	2.780
vinet	-6.454	11.753	9.096	4.227
tait	-6.454	11.750	1.009	4.890
birch_euler	-6.454	11.756	1.127	-0.211
pourier_tarantola	-6.455	11.752	0.170	1.812
birch_lagrange	-6.460	11.755	0.622	5.573
murnaghan	-6.453	11.766	0.977	2.684

Equations reference

Similar Structures

Explanation of dissimilarity measure: Documentation.

material	dissimilarity	E_hull	# of elements
CoSi(CuS₂)₂ (mp-11769)	0.0805	0.074	4
MnAg₂GeTe₄ (mp-1025568)	0.1211	0.007	4
FeSi(CuSe₂)₂ (mp-1025510)	0.0826	0.055	4
FeCu₂GeS₄ (mp-22053)	0.0166	0.041	4
CoCu₂GeS₄ (mp-6498)	0.0349	0.061	4
SnTe (mp-16364)	0.0000	0.252	2
BeSe (mp-1541)	0.0000	0.000	2
CdSe (mp-2691)	0.0000	0.000	2
AlN (mp-1700)	0.0000	0.021	2
MoN (mp-13034)	0.0000	0.325	2
AlCuSe₂ (mvc-16085)	0.0155	0.000	3
CdSnSb₂ (mp-10063)	0.0155	0.000	3
AlCuSe₂ (mp-8016)	0.0154	0.000	3
ZnGeAs₂ (mp-4008)	0.0114	0.000	3
GaCuS₂ (mp-5238)	0.0123	0.000	3
Ge (mp-32)	0.0000	0.000	1
C (mp-66)	0.0000	0.136	1
Si (mp-149)	0.0000	0.000	1
Sn (mp-117)	0.0000	0.000	1
Se (mp-12771)	0.0000	0.509	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 60	U Values --
Pseudopotentials VASP PAW: B P	Final Energy/Atom -6.4538 eV
Corrected Energy -12.9077 eV How do we arrive at this value? -12.9077 eV = -12.9077 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

181291
29050
37403
602964
615154

Submitted by

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

BP

ID:

mp-1479

DOI:

10.17188/1190893

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

Band Structure

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?

Equations of State

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

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)