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-1.221 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. |
Density1.63 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap5.081 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 MauguinPna21 [33] |
HallP 2c 2n |
Point Groupmm2 |
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] |
---|---|---|---|
AlN (mp-661) | <1 1 1> | <0 0 1> | 199.3 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 327.3 |
GaAs (mp-2534) | <1 1 0> | <1 1 1> | 242.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 348.8 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 130.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 348.8 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 110.3 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 348.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 199.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 149.5 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 261.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 327.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 299.0 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 249.2 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 327.3 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 65.5 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 327.3 |
Ag (mp-124) | <1 0 0> | <0 1 1> | 246.8 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 49.8 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 203.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 249.2 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 110.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 266.4 |
Ag (mp-124) | <1 1 1> | <0 1 1> | 246.8 |
GaSe (mp-1943) | <1 1 0> | <0 1 1> | 246.8 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 327.3 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 149.5 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 261.9 |
BN (mp-984) | <0 0 1> | <0 0 1> | 348.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 88.8 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 327.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 266.4 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 348.8 |
BN (mp-984) | <1 0 0> | <0 0 1> | 348.8 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 246.8 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 266.4 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 266.4 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 327.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 1> | 246.8 |
Bi2Se3 (mp-541837) | <1 0 0> | <0 0 1> | 249.2 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 177.6 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 348.8 |
Al (mp-134) | <1 1 0> | <0 1 0> | 327.3 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 110.3 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 249.2 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 88.8 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 149.5 |
MgO (mp-1265) | <1 1 0> | <0 1 0> | 130.9 |
MgO (mp-1265) | <1 1 1> | <0 1 1> | 246.8 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 348.8 |
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 | -0.00103 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.07181 | 0.00000 | 0.00000 |
-0.02738 | -0.08178 | 0.15602 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.17827 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
0.00000 |
1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.27 | 0.00 | 0.00 |
0.00 | 2.29 | 0.00 |
0.00 | 0.00 | 2.33 |
Dielectric Tensor εij (total) |
||
---|---|---|
6.73 | 0.00 | 0.00 |
0.00 | 6.00 | 0.00 |
0.00 | 0.00 | 6.33 |
Polycrystalline dielectric constant
εpoly∞
2.29
|
Polycrystalline dielectric constant
εpoly
6.36
|
Refractive Index n1.51 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
H22C10O3 (mp-707910) | 0.5509 | 0.075 | 3 |
H8(NO2)3 (mp-676050) | 0.6587 | 0.715 | 3 |
Sb6S2O15 (mp-27229) | 0.6569 | 0.000 | 3 |
PH4N3 (mp-28892) | 0.5357 | 0.000 | 3 |
Al(ICl2)3 (mp-672352) | 0.6985 | 0.000 | 3 |
H10S(NO)4 (mp-707020) | 0.4355 | 0.123 | 4 |
H8Se2N2O5 (mp-707226) | 0.4515 | 0.089 | 4 |
H7S(NO2)2 (mp-703297) | 0.4320 | 0.041 | 4 |
H13S2N3O8 (mp-757652) | 0.4320 | 0.002 | 4 |
BeH8(NF2)2 (mp-24614) | 0.3884 | 0.000 | 4 |
PH8C2NO4 (mp-708955) | 0.5367 | 0.104 | 5 |
PH8C2NO2 (mp-561521) | 0.5448 | 0.061 | 5 |
RbH4SNO4 (mp-555770) | 0.5422 | 0.005 | 5 |
LiZnPH2O5 (mp-24585) | 0.5531 | 0.025 | 5 |
PH5NO3F (mp-24712) | 0.5544 | 0.003 | 5 |
KLiH4S2(NO3)2 (mp-699460) | 0.5650 | 0.053 | 6 |
AgP2H8SN7O2 (mp-696992) | 0.5912 | 0.173 | 6 |
Zn2P3H19C4(NO6)2 (mp-535004) | 0.4922 | 0.033 | 6 |
Zn4P3H10C2NO13 (mp-736581) | 0.6180 | 0.029 | 6 |
KP2H8SN7O2 (mp-707368) | 0.5848 | 0.071 | 6 |
LiBeH8CNOF4 (mp-560581) | 0.4446 | 0.038 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: H S N O |
Final Energy/Atom-5.3731 eV |
Corrected Energy-336.2779 eV
-336.2779 eV = -322.3874 eV (uncorrected energy) - 13.8905 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)