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-0.865 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density1.52 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.936 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 MauguinP43m [215] |
HallP 4 2 3 |
Point Group43m |
Crystal Systemcubic |
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> | <1 1 1> | 26.0 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 148.8 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 75.2 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 127.6 |
LaAlO3 (mp-2920) | <1 1 1> | <1 1 1> | 130.2 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 26.0 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 233.8 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 106.3 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 85.0 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 225.5 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 30.1 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 42.5 |
CeO2 (mp-20194) | <1 1 1> | <1 1 0> | 255.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 135.3 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 191.3 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 182.3 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 45.1 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 148.8 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 191.3 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 208.3 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 338.5 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 240.5 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 191.3 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 195.4 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 170.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 75.2 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 170.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 255.5 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 75.2 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 170.1 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 85.0 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 191.3 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 234.3 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 225.5 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 85.0 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 297.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 63.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 255.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 106.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 191.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 225.5 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 285.6 |
InAs (mp-20305) | <1 1 1> | <1 1 0> | 340.1 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 135.3 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 338.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 135.3 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 330.7 |
Te2W (mp-22693) | <1 0 0> | <1 1 0> | 297.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 135.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 191.3 |
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 | 0.19516 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.19516 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.19516 |
Piezoelectric Modulus ‖eij‖max0.19516 C/m2 |
Crystallographic Direction vmax |
---|
1.00000 |
0.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.79 | 0.00 | 0.00 |
0.00 | 2.79 | 0.00 |
0.00 | 0.00 | 2.79 |
Dielectric Tensor εij (total) |
||
---|---|---|
7.58 | 0.00 | 0.00 |
0.00 | 7.58 | 0.00 |
0.00 | 0.00 | 7.58 |
Polycrystalline dielectric constant
εpoly∞
2.79
|
Polycrystalline dielectric constant
εpoly
7.58
|
Refractive Index n1.67 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
H4BrN (mp-23675) | 0.2538 | 0.000 | 3 |
H4BrN (mp-36248) | 0.1022 | 0.011 | 3 |
H4IN (mp-643062) | 0.2654 | 0.000 | 3 |
SiH3F (mp-28289) | 0.5306 | 0.024 | 3 |
BNF8 (mp-4674) | 0.4358 | 0.000 | 3 |
PH2NO2 (mp-696678) | 0.6546 | 1.778 | 4 |
BP(IBr)3 (mp-567433) | 0.6012 | 0.000 | 4 |
H12AuC4N (mp-697715) | 0.6703 | 0.188 | 4 |
SiC(ClF)3 (mp-554491) | 0.6571 | 0.311 | 4 |
H4NClO4 (mp-698084) | 0.4993 | 0.350 | 4 |
Si3Cl8 (mp-27189) | 0.3786 | 0.016 | 2 |
SiBr2 (mp-504902) | 0.4292 | 0.039 | 2 |
OsO4 (mp-551905) | 0.4346 | 0.001 | 2 |
SiI2 (mp-541053) | 0.4179 | 0.026 | 2 |
Ge3Cl8 (mp-29688) | 0.4019 | 0.029 | 2 |
H24C8S(NO2)2 (mp-707249) | 0.5805 | 0.143 | 5 |
PH4N(OF)2 (mp-706976) | 0.6695 | 0.000 | 5 |
H10C3NClO4 (mp-554570) | 0.6908 | 0.586 | 5 |
H12C4NClO4 (mp-24767) | 0.5570 | 0.554 | 5 |
AgH4WS4N (mp-643431) | 0.6914 | 0.020 | 5 |
BH11C4NClF4 (mp-559235) | 0.7315 | 0.113 | 6 |
BH11C4BrNF4 (mp-554318) | 0.7357 | 0.111 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: H N Cl |
Final Energy/Atom-4.5595 eV |
Corrected Energy-27.3573 eV
-27.3573 eV = -27.3573 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)