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-1.603 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.008 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. |
Density1.43 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToKF + H2O |
Band Gap5.155 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] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <0 1 0> | 227.2 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 227.2 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 1> | 127.9 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 203.3 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 127.9 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 255.7 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 298.8 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 318.0 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 272.6 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 272.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 203.3 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 255.7 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 136.3 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 99.6 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 318.0 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 227.2 |
Te2W (mp-22693) | <1 1 0> | <0 1 0> | 227.2 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 181.7 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 272.6 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 227.2 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 272.6 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 88.6 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 227.2 |
GaSe (mp-1943) | <1 0 1> | <1 0 0> | 272.8 |
BN (mp-984) | <0 0 1> | <0 1 0> | 136.3 |
BN (mp-984) | <1 0 0> | <0 1 0> | 227.2 |
LiNbO3 (mp-3731) | <1 0 1> | <0 1 0> | 318.0 |
Al (mp-134) | <1 1 0> | <1 0 1> | 255.7 |
CdTe (mp-406) | <1 1 0> | <1 0 1> | 127.9 |
MoS2 (mp-1434) | <0 0 1> | <0 1 1> | 298.8 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 1> | 99.6 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 177.3 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 1> | 99.6 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 0> | 227.2 |
CdTe (mp-406) | <1 0 0> | <0 1 0> | 45.4 |
TeO2 (mp-2125) | <0 1 0> | <0 1 1> | 199.2 |
TiO2 (mp-2657) | <0 0 1> | <0 1 1> | 298.8 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 136.3 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 136.3 |
TiO2 (mp-2657) | <1 1 1> | <0 1 1> | 298.8 |
LiTaO3 (mp-3666) | <1 0 1> | <0 1 0> | 318.0 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 1 0> | 227.2 |
GdScO3 (mp-5690) | <1 1 1> | <0 1 1> | 298.8 |
KP(HO2)2 (mp-23959) | <1 0 0> | <0 1 0> | 227.2 |
C (mp-66) | <1 0 0> | <0 1 0> | 227.2 |
GdScO3 (mp-5690) | <0 1 1> | <0 1 0> | 272.6 |
GaP (mp-2490) | <1 1 0> | <1 0 1> | 127.9 |
TbScO3 (mp-31119) | <0 1 1> | <0 1 0> | 272.6 |
Mg (mp-153) | <0 0 1> | <0 1 1> | 298.8 |
Mg (mp-153) | <1 1 1> | <0 1 1> | 298.8 |
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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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
HIO4 (mp-676362) | 0.7164 | 0.062 | 3 |
H8PtO6 (mp-625111) | 0.5930 | 0.070 | 3 |
H8PtO6 (mp-625113) | 0.5266 | 0.084 | 3 |
H8PtO6 (mp-625112) | 0.6412 | 0.069 | 3 |
H8PtO6 (mp-625208) | 0.6559 | 0.048 | 3 |
NiH8(IO5)2 (mp-540626) | 0.6812 | 0.042 | 4 |
CoH8(IO5)2 (mp-761479) | 0.6079 | 0.089 | 4 |
MgSb2(H4O3)6 (mp-24696) | 0.6454 | 0.030 | 4 |
ZnH4(IO4)2 (mp-757256) | 0.6515 | 0.012 | 4 |
MgH8(IO5)2 (mp-24566) | 0.6626 | 0.011 | 4 |
Mn2F7 (mp-765269) | 0.6409 | 0.032 | 2 |
TiMnH12(OF)6 (mp-867077) | 0.5384 | 0.008 | 5 |
MnTlH2OF4 (mp-743564) | 0.6693 | 0.000 | 5 |
RbMnH2OF4 (mp-634767) | 0.6626 | 0.195 | 5 |
KMnH2OF4 (mp-541666) | 0.6288 | 0.525 | 5 |
Rb2MnH2OF5 (mp-25565) | 0.6477 | 0.000 | 5 |
K6Na2MnH24(WO6)6 (mp-766955) | 0.7172 | 0.041 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv H O F |
Final Energy/Atom-4.8484 eV |
Corrected Energy-282.7488 eV
-282.7488 eV = -271.5122 eV (uncorrected energy) - 11.2366 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)