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-2.731 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. |
Density3.26 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.833 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 50.6 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 151.8 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 253.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 50.6 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 253.0 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 253.0 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 303.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 151.8 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 253.0 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 303.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 151.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 253.0 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 202.4 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 202.4 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 151.8 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 253.0 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 151.8 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 253.0 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 303.6 |
BN (mp-984) | <0 0 1> | <0 0 1> | 202.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 242.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 303.6 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 202.4 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 303.6 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 253.0 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 151.8 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 253.0 |
SiC (mp-7631) | <0 0 1> | <0 1 1> | 190.7 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 139.3 |
SiC (mp-7631) | <1 0 1> | <0 1 0> | 242.5 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 303.6 |
LiTaO3 (mp-3666) | <1 1 0> | <0 1 0> | 242.5 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 139.3 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 303.6 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 303.6 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 151.8 |
SiC (mp-7631) | <1 1 0> | <0 0 1> | 253.0 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 253.0 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 303.6 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 253.0 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 50.6 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 202.4 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 151.8 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 303.6 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 253.0 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 202.4 |
SiC (mp-11714) | <0 0 1> | <0 1 1> | 190.7 |
Si (mp-149) | <1 0 0> | <0 0 1> | 151.8 |
WS2 (mp-224) | <1 1 1> | <0 0 1> | 151.8 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 253.0 |
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 |
---|---|---|---|
Mn7Cr12O48 (mp-774029) | 0.5896 | 0.078 | 3 |
Fe2(TeO4)3 (mvc-7929) | 0.5447 | 0.209 | 3 |
Fe2(WO4)3 (mvc-8014) | 0.5846 | 0.124 | 3 |
Fe2(MoO4)3 (mvc-8023) | 0.5903 | 0.047 | 3 |
Cr3(FeO6)2 (mvc-7922) | 0.5936 | 0.031 | 3 |
FeP2H2O9 (mp-743814) | 0.3956 | 0.221 | 4 |
TiP2H4O9 (mp-707483) | 0.4141 | 0.000 | 4 |
FeP3(H2O3)3 (mp-746690) | 0.3797 | 0.074 | 4 |
TiAs2H4O9 (mp-541860) | 0.3535 | 0.002 | 4 |
HfP2(H3O5)2 (mp-697913) | 0.3940 | 0.017 | 4 |
Cr19O48 (mp-850874) | 0.5832 | 0.097 | 2 |
Cr19O48 (mp-780521) | 0.6173 | 0.085 | 2 |
NaCoP3(H4O5)2 (mp-743529) | 0.4913 | 0.077 | 5 |
Na2In2P4H6O17 (mp-762594) | 0.4548 | 0.005 | 5 |
Zn2FeP2(H2O3)4 (mp-743572) | 0.4839 | 0.009 | 5 |
LiSn2P4H3O16 (mp-754500) | 0.4868 | 0.059 | 5 |
CsScAs2(HO4)2 (mp-542557) | 0.3617 | 0.003 | 5 |
Ti2P4H9C2NO16 (mp-709069) | 0.5904 | 0.039 | 6 |
InBP2H5NO9 (mp-752709) | 0.5922 | 0.000 | 6 |
FeBP2H5NO9 (mp-766957) | 0.6097 | 0.005 | 6 |
VBP2H5NO9 (mp-25798) | 0.5929 | 0.000 | 6 |
RbScBP2HO9 (mp-23809) | 0.6180 | 0.000 | 6 |
Al2P2H8C2NO8F (mp-708964) | 0.6996 | 0.050 | 7 |
K2NaCa2TiSi7HO20 (mp-720410) | 0.6963 | 0.000 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv Sc_sv P H O |
Final Energy/Atom-6.9096 eV |
Corrected Energy-409.4093 eV
-409.4093 eV = -386.9360 eV (uncorrected energy) - 22.4733 eV (MP Anion Correction)
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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)