Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-0.197 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.068 eVThe 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. |
Density4.13 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToB6P + BP + As |
Band Gap1.445 eVIn 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. |
Hermann MauguinP4m2 [115] |
HallP 4 2 |
Point Group42m |
Crystal Systemtetragonal |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
C (mp-48) | <0 0 1> | <1 0 0> | 108.5 |
C (mp-48) | <1 0 1> | <0 0 1> | 164.2 |
C (mp-48) | <1 1 1> | <1 0 0> | 170.5 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 124.0 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 124.0 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 0> | 124.0 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 142.3 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 124.0 |
CeO2 (mp-20194) | <1 1 1> | <1 0 1> | 151.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 132.8 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 46.5 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 232.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 186.1 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 132.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 197.1 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 139.5 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 240.8 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 262.7 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 197.1 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 284.6 |
InAs (mp-20305) | <1 1 1> | <1 0 1> | 132.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 132.8 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 46.5 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 232.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 94.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 46.5 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 294.5 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 229.9 |
CdWO4 (mp-19387) | <1 0 0> | <1 0 1> | 246.7 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 170.5 |
Te2Mo (mp-602) | <1 0 1> | <1 0 1> | 265.7 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 98.5 |
Ni (mp-23) | <1 1 1> | <1 0 1> | 132.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 1> | 113.9 |
BN (mp-984) | <0 0 1> | <1 0 1> | 38.0 |
BN (mp-984) | <1 0 0> | <1 1 1> | 171.5 |
BN (mp-984) | <1 0 1> | <0 0 1> | 229.9 |
BN (mp-984) | <1 1 1> | <1 0 1> | 132.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 273.7 |
MoS2 (mp-1434) | <0 0 1> | <1 0 1> | 113.9 |
MoS2 (mp-1434) | <1 0 0> | <1 1 1> | 196.0 |
MoS2 (mp-1434) | <1 0 1> | <1 1 1> | 196.0 |
Al (mp-134) | <1 0 0> | <1 0 1> | 132.8 |
Al (mp-134) | <1 1 0> | <1 0 0> | 46.5 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 164.2 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 1> | 151.8 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 43.8 |
TeO2 (mp-2125) | <0 0 1> | <1 0 1> | 94.9 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 139.5 |
TeO2 (mp-2125) | <1 0 1> | <1 0 1> | 75.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
359 | 35 | 75 | 0 | 0 | 0 |
35 | 359 | 75 | 0 | 0 | 0 |
75 | 75 | 271 | 0 | 0 | 0 |
0 | 0 | 0 | 165 | 0 | 0 |
0 | 0 | 0 | 0 | 165 | 0 |
0 | 0 | 0 | 0 | 0 | 116 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3 | -0.1 | -0.8 | 0 | 0 | 0 |
-0.1 | 3 | -0.8 | 0 | 0 | 0 |
-0.8 | -0.8 | 4.1 | 0 | 0 | 0 |
0 | 0 | 0 | 6 | 0 | 0 |
0 | 0 | 0 | 0 | 6 | 0 |
0 | 0 | 0 | 0 | 0 | 8.6 |
Shear Modulus GV143 GPa |
Bulk Modulus KV151 GPa |
Shear Modulus GR137 GPa |
Bulk Modulus KR150 GPa |
Shear Modulus GVRH140 GPa |
Bulk Modulus KVRH151 GPa |
Elastic Anisotropy0.20 |
Poisson's Ratio0.14 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.03051 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.03051 | 0.00000 | 0.00000 |
-0.03855 | 0.03855 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.05452 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
1.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
9.54 | 0.00 | 0.00 |
0.00 | 9.54 | 0.00 |
0.00 | 0.00 | 9.60 |
Dielectric Tensor εij (total) |
||
---|---|---|
9.65 | 0.00 | 0.00 |
0.00 | 9.65 | 0.00 |
0.00 | 0.00 | 9.69 |
Polycrystalline dielectric constant
εpoly∞
9.56
|
Polycrystalline dielectric constant
εpoly
9.66
|
Refractive Index n3.09 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
GaCuTe2 (mp-3839) | 0.0402 | 0.000 | 3 |
AlGaN2 (mp-1008556) | 0.0292 | 0.016 | 3 |
BC2N (mp-629458) | 0.0414 | 0.537 | 3 |
BC2N (mp-30148) | 0.0462 | 0.542 | 3 |
BeSiP2 (mp-1009085) | 0.0434 | 0.000 | 3 |
MnAg2GeTe4 (mp-1025568) | 0.0636 | 0.005 | 4 |
ZnCu2GeTe4 (mp-1078420) | 0.0477 | 0.003 | 4 |
ZnCu2GeSe4 (mp-10824) | 0.0531 | 0.004 | 4 |
FeCu2GeSe4 (mp-1087471) | 0.0650 | 0.037 | 4 |
ZnCu2GeTe4 (mp-12854) | 0.0373 | 0.004 | 4 |
BeP2 (mp-27148) | 0.0798 | 0.000 | 2 |
Si7Ge (mp-1094056) | 0.0832 | 0.008 | 2 |
LiN (mp-1059612) | 0.0982 | 1.430 | 2 |
BC7 (mp-1095030) | 0.0687 | 0.280 | 2 |
SiGe (mp-1096549) | 0.0646 | 0.017 | 2 |
Si (mp-149) | 0.1158 | 0.000 | 1 |
Sn (mp-117) | 0.1158 | 0.000 | 1 |
C (mp-66) | 0.1158 | 0.136 | 1 |
Ge (mp-32) | 0.1158 | 0.000 | 1 |
Se (mp-12771) | 0.1158 | 0.514 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: B As P |
Final Energy/Atom-6.0545 eV |
Corrected Energy-24.2181 eV
-24.2181 eV = -24.2181 eV (uncorrected energy)
|
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)