Final Magnetic Moment0.001 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-1.734 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. |
Density4.31 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.766 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) | <0 0 1> | <0 1 1> | 269.9 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 124.8 |
GaN (mp-804) | <1 1 0> | <1 0 -1> | 232.9 |
AlN (mp-661) | <1 0 1> | <1 0 -1> | 232.9 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 215.4 |
CeO2 (mp-20194) | <1 0 0> | <1 0 -1> | 232.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 265.9 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 325.4 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 265.9 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 287.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 216.9 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 265.9 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 215.4 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 287.2 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 249.5 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 108.5 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 287.2 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 228.1 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 265.9 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 271.2 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 215.4 |
Te2W (mp-22693) | <1 1 0> | <0 0 1> | 108.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 271.2 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 271.2 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 271.2 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 325.4 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 215.4 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 216.9 |
LiF (mp-1138) | <1 1 1> | <1 0 -1> | 232.9 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 216.9 |
Ag (mp-124) | <1 1 1> | <1 0 -1> | 232.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 271.2 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 265.9 |
BN (mp-984) | <1 0 0> | <1 0 -1> | 77.6 |
BN (mp-984) | <1 0 1> | <1 0 0> | 265.9 |
BN (mp-984) | <1 1 0> | <0 0 1> | 162.7 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 271.2 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 325.4 |
SiC (mp-7631) | <1 1 0> | <1 0 1> | 249.5 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 216.9 |
MgO (mp-1265) | <1 1 0> | <0 1 1> | 180.0 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 216.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 0> | 228.1 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 177.3 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 271.2 |
C (mp-66) | <1 1 1> | <0 1 0> | 287.2 |
Al (mp-134) | <1 1 1> | <1 0 -1> | 232.9 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 265.9 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 265.9 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 1> | 249.5 |
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 |
---|---|---|---|
ZnSO4 (mp-5126) | 0.5022 | 0.000 | 3 |
LiClO4 (mp-30301) | 0.4687 | 0.000 | 3 |
MgSO4 (mp-4967) | 0.5037 | 0.001 | 3 |
FeSO4 (mp-19254) | 0.4844 | 0.000 | 3 |
CoSO4 (mp-19379) | 0.5174 | 0.000 | 3 |
Mn2H2SO6 (mp-633442) | 0.3502 | 0.000 | 4 |
Na4MoS3O14 (mp-565395) | 0.4313 | 0.000 | 4 |
Cd2H2SO6 (mp-634113) | 0.4301 | 0.003 | 4 |
Fe4P3(HO5)3 (mp-25756) | 0.4739 | 0.000 | 4 |
CdMoPO6 (mp-619330) | 0.4803 | 0.000 | 4 |
Re2O7 (mp-1016092) | 0.6177 | 0.000 | 2 |
CrH10S2(NO2)4 (mp-763306) | 0.5203 | 0.090 | 5 |
SrCaSn(PO4)2 (mvc-2825) | 0.5148 | 0.051 | 5 |
SrCaCo(PO4)2 (mvc-3004) | 0.5302 | 0.028 | 5 |
SrMgFe(PO4)2 (mvc-3019) | 0.5362 | 0.012 | 5 |
SrCaMn(PO4)2 (mvc-3008) | 0.5129 | 0.014 | 5 |
Na2Sc2P4H12C4O13 (mp-709352) | 0.7464 | 0.164 | 6 |
H3PbCI3NF3 (mp-977011) | 0.7059 | 0.168 | 6 |
YH8C2S2NO9 (mp-709428) | 0.6625 | 0.429 | 6 |
Na3Zn4P4H4NO16 (mp-772852) | 0.6800 | 0.005 | 6 |
NaLiMn2Fe4(PO4)6 (mp-777193) | 0.6789 | 0.021 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cd H S O |
Final Energy/Atom-5.1221 eV |
Corrected Energy-244.8791 eV
-244.8791 eV = -225.3703 eV (uncorrected energy) - 19.5088 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)