Final Magnetic Moment0.001 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-1.925 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.003 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. |
Density1.50 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToB(HO)3 |
Band Gap6.091 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 MauguinP32 [145] |
HallP 32 |
Point Group3 |
Crystal Systemtrigonal |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 170.5 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 170.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 170.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 213.1 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 319.2 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 298.4 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 319.2 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 255.7 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 298.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 269.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 269.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 298.4 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 213.1 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 170.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 341.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 67.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 298.4 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 202.4 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 202.4 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 248.8 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 239.4 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 213.1 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 239.4 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 213.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 298.4 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 170.5 |
Al (mp-134) | <1 0 0> | <0 0 1> | 341.0 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 298.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 298.4 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 269.9 |
Ag (mp-124) | <1 1 1> | <1 0 1> | 239.4 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 298.4 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 298.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 170.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 170.5 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 127.9 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 213.1 |
Al (mp-134) | <1 1 0> | <1 0 0> | 67.5 |
TiO2 (mp-2657) | <0 0 1> | <1 0 1> | 319.2 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 269.9 |
C (mp-66) | <1 0 0> | <0 0 1> | 127.9 |
C (mp-66) | <1 1 0> | <0 0 1> | 213.1 |
C (mp-66) | <1 1 1> | <0 0 1> | 298.4 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 269.9 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 1> | 239.4 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 170.5 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 213.1 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 213.1 |
Mg (mp-153) | <1 1 0> | <1 0 1> | 319.2 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 213.1 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00318 | -0.00125 |
-0.00125 | 0.00125 | 0.00000 | 0.00318 | 0.00000 | 0.00000 |
-0.01850 | -0.01850 | 0.01297 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.02920 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
-1.00000 |
-2.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.24 | 0.00 | 0.00 |
0.00 | 2.24 | 0.00 |
0.00 | 0.00 | 1.81 |
Dielectric Tensor εij (total) |
||
---|---|---|
2.95 | 0.00 | 0.00 |
0.00 | 2.95 | 0.00 |
0.00 | 0.00 | 2.52 |
Polycrystalline dielectric constant
εpoly∞
2.10
|
Polycrystalline dielectric constant
εpoly
2.81
|
Refractive Index n1.45 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
B(HO)3 (mp-23791) | 0.0981 | 0.000 | 3 |
H2CN2 (mp-703527) | 0.7257 | 0.187 | 3 |
Ag3BO3 (mp-561550) | 0.5458 | 0.016 | 3 |
HCN (mp-510458) | 0.6657 | 0.171 | 3 |
Hg3(BO3)2 (mp-4710) | 0.5776 | 0.000 | 3 |
H7C3N3O5 (mp-733610) | 0.5142 | 0.029 | 4 |
LiCuCO3 (mp-753425) | 0.7032 | 0.047 | 4 |
HCNO (mp-24230) | 0.3860 | 0.008 | 4 |
H2C2N2O (mp-707727) | 0.5959 | 0.224 | 4 |
H6CN2O3 (mp-696658) | 0.7021 | 0.238 | 4 |
H4CS(NO)3 (mp-721301) | 0.6991 | 0.321 | 5 |
AgH2C2N3O (mp-707277) | 0.6428 | 0.150 | 5 |
B2H12C3(NO)6 (mp-558377) | 0.6867 | 0.005 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: B H O |
Final Energy/Atom-6.0870 eV |
Corrected Energy-268.2958 eV
-268.2958 eV = -255.6546 eV (uncorrected energy) - 12.6412 eV (MP Anion Correction)
|
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)