Final Magnetic Moment0.003 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-1.493 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. |
Density6.13 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.049 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 MauguinCmcm [63] |
Hall-C 2c 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
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> | 237.2 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 168.4 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 239.1 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 296.5 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 237.2 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 84.2 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 177.9 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 237.2 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 252.6 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 296.5 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 237.2 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 177.9 |
YVO4 (mp-19133) | <1 1 0> | <0 1 1> | 252.6 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 177.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 118.6 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 168.4 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 296.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 59.8 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 237.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 179.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 118.6 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 84.2 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 296.5 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 118.6 |
Al (mp-134) | <1 0 0> | <0 1 0> | 179.3 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 237.2 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 118.6 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 237.2 |
BN (mp-984) | <1 1 1> | <0 0 1> | 237.2 |
Bi2Se3 (mp-541837) | <1 0 0> | <0 1 1> | 252.6 |
Bi2Se3 (mp-541837) | <1 0 1> | <0 1 1> | 252.6 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 237.2 |
Al (mp-134) | <1 1 0> | <0 0 1> | 118.6 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 237.2 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 237.2 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 177.9 |
LaF3 (mp-905) | <1 1 0> | <0 1 0> | 179.3 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 237.2 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 296.5 |
Fe3O4 (mp-19306) | <1 1 1> | <0 1 1> | 252.6 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 177.9 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 177.9 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 296.5 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 237.2 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 296.5 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 298.8 |
C (mp-66) | <1 1 0> | <0 0 1> | 177.9 |
SiC (mp-11714) | <1 0 0> | <0 1 1> | 252.6 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 237.2 |
Au (mp-81) | <1 0 0> | <0 1 0> | 119.5 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Na3InS3 (mp-29375) | 0.7129 | 0.000 | 3 |
Ca(BiO2)2 (mvc-6520) | 0.6239 | 0.109 | 3 |
Zn(AgO2)2 (mvc-6056) | 0.7040 | 0.167 | 3 |
Mg(AgO2)2 (mvc-6082) | 0.6723 | 0.134 | 3 |
Mg(BiO2)2 (mvc-6262) | 0.7156 | 0.232 | 3 |
RbGd2CuSe4 (mp-574448) | 0.0729 | 0.000 | 4 |
KY2CuS4 (mp-11602) | 0.0754 | 0.000 | 4 |
KHo2CuS4 (mp-11606) | 0.0667 | 0.000 | 4 |
RbSm2CuSe4 (mp-16116) | 0.0907 | 0.000 | 4 |
KTb2CuS4 (mp-11605) | 0.0787 | 0.000 | 4 |
Ga2O3 (mp-13134) | 0.7480 | 0.284 | 2 |
TcP3 (mp-28029) | 0.7401 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv Dy_3 Cu_pv Se |
Final Energy/Atom-5.0279 eV |
Corrected Energy-80.4465 eV
-80.4465 eV = -80.4465 eV (uncorrected energy)
|
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)