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-1.956 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. |
Density4.46 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.186 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] |
---|---|---|---|
AlN (mp-661) | <1 1 0> | <1 0 0> | 244.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 258.0 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 244.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 258.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 258.0 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 258.0 |
BN (mp-984) | <1 0 0> | <0 0 1> | 172.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 258.0 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 122.2 |
CdS (mp-672) | <1 1 0> | <1 0 -1> | 254.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 122.2 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 244.5 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 258.0 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 258.0 |
BN (mp-984) | <1 0 1> | <1 0 0> | 122.2 |
Al (mp-134) | <1 0 0> | <0 0 1> | 258.0 |
SiC (mp-7631) | <1 1 0> | <1 0 0> | 244.5 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 258.0 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 258.0 |
C (mp-66) | <1 0 0> | <0 0 1> | 258.0 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 258.0 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 258.0 |
C (mp-48) | <1 0 0> | <0 0 1> | 172.0 |
C (mp-48) | <1 0 1> | <0 0 1> | 258.0 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 258.0 |
WSe2 (mp-1821) | <1 0 0> | <1 0 0> | 244.5 |
WSe2 (mp-1821) | <1 1 0> | <1 0 -1> | 254.4 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 258.0 |
ZrO2 (mp-2858) | <1 1 1> | <1 0 -1> | 254.4 |
CaCO3 (mp-3953) | <1 0 0> | <1 0 -1> | 254.4 |
YAlO3 (mp-3792) | <1 0 0> | <1 0 0> | 122.2 |
SiC (mp-8062) | <1 1 0> | <1 0 0> | 244.5 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 1> | 168.8 |
YAlO3 (mp-3792) | <1 1 1> | <1 0 0> | 122.2 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 258.0 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 86.0 |
MgF2 (mp-1249) | <1 1 1> | <0 1 0> | 181.1 |
ZnO (mp-2133) | <1 1 1> | <0 0 1> | 258.0 |
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 |
---|---|---|---|
Hg3SO6 (mp-30890) | 0.7041 | 0.000 | 3 |
UTl2(MoO5)2 (mp-641097) | 0.6708 | 0.000 | 4 |
BiP3Pb4O13 (mp-559583) | 0.7053 | 0.024 | 4 |
K3Np(MoO5)2 (mp-616718) | 0.6837 | 0.003 | 4 |
K2U2MoO10 (mp-704306) | 0.6166 | 0.003 | 4 |
Na4UCr3O14 (mp-697861) | 0.6891 | 0.000 | 4 |
K2UP2(H2O5)2 (mp-722535) | 0.5501 | 0.377 | 5 |
K2UMo(IO6)2 (mp-567163) | 0.2672 | 0.000 | 5 |
K2UCr(IO6)2 (mp-566372) | 0.1850 | 0.000 | 5 |
VH12N3O5F2 (mp-744736) | 0.6831 | 0.354 | 5 |
SrZnP2WO8 (mvc-3145) | 0.6510 | 0.279 | 5 |
Mo2AsH18C6NO12 (mp-744843) | 0.7086 | 0.640 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Rb_sv U Cr_pv I O |
Final Energy/Atom-6.1165 eV |
Corrected Energy-482.1528 eV
-482.1528 eV = -440.3909 eV (uncorrected energy) - 33.7099 eV (MP Anion Correction) - 8.0520 eV (MP Advanced 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)