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-2.142 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. |
Density1.87 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap7.084 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
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) | <1 1 0> | <1 1 0> | 245.6 |
LaAlO3 (mp-2920) | <1 1 1> | <1 1 0> | 245.6 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 260.9 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 335.6 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 195.7 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 293.7 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 232.7 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 346.6 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 64.9 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 324.5 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 324.5 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 232.7 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 324.5 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 346.6 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 324.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 324.5 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 167.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 209.8 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 310.3 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 209.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 293.7 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 209.8 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 346.6 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 297.1 |
Te2W (mp-22693) | <1 1 0> | <1 0 1> | 232.7 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 209.8 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 232.7 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 209.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 251.7 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 276.1 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 163.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 125.9 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 148.5 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 125.9 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 83.9 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 247.6 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 49.5 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 155.2 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 232.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 125.9 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 155.2 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 64.9 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 324.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 64.9 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 276.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 125.9 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 155.2 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 245.6 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 232.7 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 155.2 |
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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Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
1.99 | 0.00 | 0.00 |
0.00 | 1.89 | 0.00 |
0.00 | 0.00 | 1.95 |
Dielectric Tensor εij (total) |
||
---|---|---|
4.76 | 0.00 | 0.01 |
0.00 | 5.01 | 0.00 |
0.01 | 0.00 | 3.05 |
Polycrystalline dielectric constant
εpoly∞
1.94
|
Polycrystalline dielectric constant
εpoly
4.28
|
Refractive Index n1.39 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
H22C10O3 (mp-707910) | 0.6006 | 0.075 | 3 |
H3ClO5 (mp-625148) | 0.5768 | 0.044 | 3 |
P2H8O9 (mp-27141) | 0.5678 | 0.002 | 3 |
P(HO)3 (mp-28157) | 0.5780 | 0.004 | 3 |
H7ClO7 (mp-558867) | 0.6007 | 0.000 | 3 |
H10S(NO)4 (mp-707020) | 0.5242 | 0.123 | 4 |
H8S(NO3)2 (mp-733614) | 0.5303 | 0.175 | 4 |
H12C4N2O9 (mp-720869) | 0.5068 | 0.060 | 4 |
H10C2N2O5 (mp-697408) | 0.5284 | 0.026 | 4 |
H8S(NO2)2 (mp-24468) | 0.5181 | 0.000 | 4 |
Cu2H6C3N4O (mp-697660) | 0.4203 | 0.189 | 5 |
LiFePH2O5 (mp-851016) | 0.5741 | 0.198 | 5 |
PH8C2NO4 (mp-708955) | 0.5239 | 0.104 | 5 |
PH6CNO3 (mp-542745) | 0.5028 | 0.075 | 5 |
LiH2SNO3 (mp-699450) | 0.5402 | 0.128 | 5 |
AgP2H8SN7O2 (mp-696992) | 0.4022 | 0.173 | 6 |
Zn2P3H19C4(NO6)2 (mp-535004) | 0.4323 | 0.033 | 6 |
KP2H8SN7O2 (mp-707368) | 0.5270 | 0.071 | 6 |
ZnP2H15C5NO9 (mp-707294) | 0.5885 | 0.097 | 6 |
RbLiH4S2(NO3)2 (mp-699447) | 0.6196 | 0.053 | 6 |
H16AuC6S2N4ClO4 (mp-705526) | 0.7400 | 0.380 | 7 |
LiBeH8CNOF4 (mp-560581) | 0.5342 | 0.038 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: B H O F |
Final Energy/Atom-5.3807 eV |
Corrected Energy-220.8462 eV
-220.8462 eV = -215.2279 eV (uncorrected energy) - 5.6183 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)