material

BP
ID:

mp-1479
DOI:

10.17188/1190893

Tags: Boron phosphide High pressure experimental phase Boron phosphide (1/1)

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
Non-magnetic
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 ↑ ↓

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

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 GV
164 GPa
Bulk Modulus KV
161 GPa
Shear Modulus GR
160 GPa
Bulk Modulus KR
161 GPa
Shear Modulus GVRH
162 GPa
Bulk Modulus KVRH
161 GPa
Elastic Anisotropy
0.14
Poisson's Ratio
0.12

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000
-0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000
0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000
Piezoelectric Modulus ‖eij‖max
0.00000 C/m2
Crystallographic Direction vmax
-0.47117
0.71699
-0.51373

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
9.19 0.00 0.00
0.00 9.19 0.00
0.00 0.00 9.19
Dielectric Tensor εij (total)
9.28 0.00 0.00
0.00 9.28 0.00
0.00 0.00 9.28
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
3.06
Polycrystalline dielectric constant εpoly
(total)
3.06
Refractive Index n
1.75
Potentially ferroelectric?
Unknown

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 beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Zn3CrS4 (mp-1080726) 0.0175 0.124 3
Zn3CrSe4 (mp-1095028) 0.0124 0.118 3
Zn3CrTe4 (mp-1087545) 0.0105 0.113 3
CdSnSb2 (mp-10063) 0.0250 0.000 3
GaCuS2 (mp-5238) 0.0192 0.001 3
FeCu2GeS4 (mp-917359) 0.0383 0.041 4
CoCu2GeS4 (mp-6498) 0.0382 0.061 4
CoCu2GeS4 (mp-560428) 0.0476 0.061 4
FeCu2GeS4 (mp-22053) 0.0260 0.041 4
FeCu2GeSe4 (mp-1087471) 0.0871 0.038 4
MoN (mp-13034) 0.0000 0.325 2
BeSe (mp-1541) 0.0000 0.000 2
SnTe (mp-16364) 0.0000 0.252 2
PtN (mp-13174) 0.0000 0.936 2
BeO (mp-1778) 0.0000 0.007 2
Si (mp-149) 0.0000 0.000 1
Sn (mp-117) 0.0000 0.000 1
C (mp-66) 0.0000 0.134 1
Ge (mp-32) 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). Ehull: 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 P
Final Energy/Atom
-6.4538 eV
Corrected Energy
-12.9077 eV
-12.9077 eV = -12.9077 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 184570
  • 37403
  • 181291
  • 602964
  • 615154
  • 29050
Submitted by
User remarks:
  • Boron phosphide
  • High pressure experimental phase

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)