Final Magnetic Moment3.019 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-1.694 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.019 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. |
Density4.30 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAg2Mo2O7 + MoO3 + K2Mo3O10 + CuO |
Band Gap0.497 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 1 0> | <0 0 1> | 301.8 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 226.4 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 301.8 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 226.4 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 226.4 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 150.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 150.9 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 226.4 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 226.4 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 226.4 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 301.8 |
Te2W (mp-22693) | <1 1 0> | <0 0 1> | 226.4 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 226.4 |
LiTaO3 (mp-3666) | <0 0 1> | <0 1 1> | 254.4 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 226.4 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 0 1> | 226.4 |
C (mp-66) | <1 1 1> | <0 0 1> | 226.4 |
C (mp-66) | <1 1 0> | <0 0 1> | 301.8 |
KP(HO2)2 (mp-23959) | <1 0 0> | <0 0 1> | 226.4 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 150.9 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 150.9 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 226.4 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 150.9 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 301.8 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 226.4 |
WSe2 (mp-1821) | <1 0 0> | <0 0 1> | 150.9 |
ZrO2 (mp-2858) | <0 1 0> | <0 0 1> | 301.8 |
Ga2O3 (mp-886) | <1 0 1> | <0 0 1> | 226.4 |
Au (mp-81) | <1 0 0> | <0 0 1> | 226.4 |
Au (mp-81) | <1 1 1> | <0 0 1> | 150.9 |
CdSe (mp-2691) | <1 1 0> | <0 0 1> | 226.4 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 226.4 |
SiC (mp-8062) | <1 1 0> | <0 0 1> | 301.8 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 150.9 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 301.8 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <0 0 1> | 150.9 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 226.4 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 301.8 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 226.4 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 75.5 |
GaSb (mp-1156) | <1 1 0> | <0 0 1> | 226.4 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 75.5 |
Cu (mp-30) | <1 1 1> | <0 1 0> | 204.8 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 150.9 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 301.8 |
LiAlO2 (mp-3427) | <1 0 0> | <0 0 1> | 226.4 |
ZnO (mp-2133) | <1 0 1> | <0 1 1> | 254.4 |
LiAlO2 (mp-3427) | <1 0 1> | <0 0 1> | 301.8 |
Fe2O3 (mp-24972) | <0 0 1> | <0 1 0> | 204.8 |
ZnTe (mp-2176) | <1 1 0> | <0 0 1> | 226.4 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Fe3P4O15 (mp-705395) | 0.6100 | 0.391 | 3 |
MnSiO3 (mp-565815) | 0.5946 | 0.007 | 3 |
Na2Cr2O7 (mp-704459) | 0.6147 | 0.000 | 3 |
V2P2O7 (mp-776066) | 0.6019 | 0.130 | 3 |
Cr6P7O24 (mp-705405) | 0.6035 | 0.021 | 3 |
V2Cd4(TeO5)3 (mp-578817) | 0.5337 | 0.000 | 4 |
LiUAsO6 (mp-558717) | 0.5601 | 0.010 | 4 |
Li4Cr(PO4)3 (mp-766619) | 0.5420 | 0.075 | 4 |
RbMn6As7O24 (mp-566704) | 0.5454 | 0.000 | 4 |
K2Cu3(MoO4)4 (mp-704317) | 0.4065 | 0.023 | 4 |
V9O22 (mp-777107) | 0.7433 | 0.090 | 2 |
Fe2CuAs2(HO5)2 (mp-764827) | 0.6098 | 0.345 | 5 |
LiMn3P2(HO3)4 (mp-763726) | 0.6184 | 0.479 | 5 |
SrMgMn(PO4)2 (mvc-2987) | 0.6585 | 0.018 | 5 |
ZnFe2As2(HO5)2 (mp-767897) | 0.6504 | 0.000 | 5 |
SrVZnP2O9 (mp-555402) | 0.6513 | 0.007 | 5 |
KNaZr2Be(PO4)4 (mp-684950) | 0.7064 | 0.936 | 6 |
LiMnVP2(HO5)2 (mp-765324) | 0.7124 | 0.046 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.6619 | 0.068 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMo: 4.38 eV |
PseudopotentialsVASP PAW: K_sv Cu_pv Ag Mo_pv O |
Final Energy/Atom-6.2314 eV |
Corrected Energy-724.5788 eV
-724.5788 eV = -623.1363 eV (uncorrected energy) - 56.4960 eV (MP Advanced Correction) - 44.9466 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)