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-0.828 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.147 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. |
Density1.46 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH7N2F + H4NF + N2 |
Band Gap5.461 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 MauguinP212121 [19] |
HallP 2ac 2ab |
Point Group222 |
Crystal Systemorthorhombic |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 226.5 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 217.6 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 226.5 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 232.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 154.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 271.1 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 193.6 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 116.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 271.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 348.5 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 274.4 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 283.1 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 348.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 348.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 232.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 271.1 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 193.6 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 116.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 203.3 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 116.2 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 271.1 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 205.8 |
CdS (mp-672) | <1 1 1> | <0 1 1> | 205.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 271.1 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 193.6 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 271.1 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 309.8 |
TePb (mp-19717) | <1 1 1> | <0 1 0> | 226.5 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 271.1 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 154.9 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 309.8 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 226.5 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 193.6 |
BN (mp-984) | <0 0 1> | <0 1 0> | 283.1 |
BN (mp-984) | <1 1 0> | <0 0 1> | 271.1 |
BN (mp-984) | <1 1 1> | <0 0 1> | 271.1 |
LiNbO3 (mp-3731) | <1 1 1> | <0 1 1> | 137.2 |
BN (mp-984) | <1 0 1> | <0 0 1> | 309.8 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 309.8 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 348.5 |
MoS2 (mp-1434) | <1 0 1> | <0 1 0> | 283.1 |
Al (mp-134) | <1 1 0> | <0 1 0> | 283.1 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 309.8 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 1> | 217.6 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 232.3 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 309.8 |
CdTe (mp-406) | <1 1 1> | <0 1 0> | 226.5 |
SiC (mp-7631) | <1 0 0> | <0 1 1> | 137.2 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 193.6 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 203.3 |
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 | 0.03241 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.03476 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.03797 |
Piezoelectric Modulus ‖eij‖max0.03797 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
0.00000 |
1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.30 | 0.00 | 0.00 |
0.00 | 2.31 | 0.00 |
0.00 | 0.00 | 2.30 |
Dielectric Tensor εij (total) |
||
---|---|---|
6.08 | 0.00 | 0.00 |
0.00 | 6.37 | 0.00 |
0.00 | 0.00 | 6.09 |
Polycrystalline dielectric constant
εpoly∞
2.30
|
Polycrystalline dielectric constant
εpoly
6.18
|
Refractive Index n1.52 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Zn(HO)2 (mp-697146) | 0.6054 | 0.013 | 3 |
Zn(HO)2 (mp-625830) | 0.5940 | 0.000 | 3 |
NaPO3 (mp-648072) | 0.6022 | 0.051 | 3 |
Zn(HO)2 (mp-625857) | 0.5384 | 0.001 | 3 |
BH7N2 (mp-27612) | 0.5394 | 0.214 | 3 |
H3SNO3 (mp-721279) | 0.5417 | 0.017 | 4 |
H6S(NO2)2 (mp-23991) | 0.5838 | 0.085 | 4 |
BH2CO (mp-696298) | 0.5819 | 0.676 | 4 |
H3SNO3 (mp-603327) | 0.5453 | 0.025 | 4 |
LiB(HO)4 (mp-23662) | 0.5273 | 0.000 | 4 |
CrO3 (mp-779986) | 0.7421 | 0.096 | 2 |
V2O5 (mp-776041) | 0.6913 | 0.034 | 2 |
H2O (mp-558958) | 0.7463 | 0.034 | 2 |
PBr5 (mp-22874) | 0.7045 | 0.000 | 2 |
CsPH4(NO)2 (mp-767240) | 0.6353 | 0.000 | 5 |
LiCS(OF)3 (mp-636952) | 0.6287 | 0.164 | 5 |
LiBeH5(NF2)2 (mp-721303) | 0.5838 | 0.080 | 5 |
LiH5S(NO2)2 (mp-504426) | 0.5613 | 0.088 | 5 |
LiH2SNO3 (mp-699450) | 0.6345 | 0.128 | 5 |
KLiH4S2(NO3)2 (mp-699460) | 0.6568 | 0.053 | 6 |
SiBHC3NCl2 (mp-698440) | 0.5450 | 0.908 | 6 |
KLiPH2O4F (mp-690708) | 0.6792 | 0.038 | 6 |
H8C3SN(OF)3 (mp-23777) | 0.6362 | 0.245 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: H N F |
Final Energy/Atom-5.0189 eV |
Corrected Energy-321.2069 eV
-321.2069 eV = -321.2069 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)