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-1.839 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. |
Density4.39 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.417 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 MauguinPnna [52] |
Hall-P 2a 2bc |
Point Groupmmm |
Crystal Systemorthorhombic |
sign indicates spin ↑ ↓
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <0 1 1> | 195.1 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 195.1 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 232.7 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 292.7 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 97.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 177.5 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 295.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 155.1 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 232.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 97.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 232.7 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 232.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 232.7 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 97.6 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 232.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 118.3 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 118.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 59.2 |
Te2W (mp-22693) | <0 1 1> | <0 1 1> | 292.7 |
Ag (mp-124) | <1 0 0> | <0 1 1> | 292.7 |
Ag (mp-124) | <1 1 0> | <0 1 1> | 97.6 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 59.2 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 177.5 |
GaSe (mp-1943) | <1 1 0> | <0 1 0> | 232.7 |
Al (mp-134) | <1 0 0> | <0 1 1> | 97.6 |
BN (mp-984) | <0 0 1> | <0 0 1> | 295.8 |
BN (mp-984) | <1 1 0> | <0 0 1> | 236.6 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 295.8 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 295.8 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 177.5 |
Al (mp-134) | <1 1 0> | <0 0 1> | 118.3 |
Al (mp-134) | <1 1 1> | <0 1 0> | 232.7 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 295.8 |
TeO2 (mp-2125) | <0 0 1> | <0 1 1> | 97.6 |
TeO2 (mp-2125) | <0 1 1> | <0 1 0> | 77.6 |
TeO2 (mp-2125) | <1 0 1> | <0 1 0> | 77.6 |
LiTaO3 (mp-3666) | <1 0 1> | <0 0 1> | 295.8 |
Fe3O4 (mp-19306) | <1 0 0> | <0 1 1> | 292.7 |
TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 232.7 |
C (mp-66) | <1 1 0> | <0 0 1> | 177.5 |
C (mp-66) | <1 1 1> | <0 0 1> | 177.5 |
MgO (mp-1265) | <1 0 0> | <0 1 1> | 292.7 |
GdScO3 (mp-5690) | <1 0 0> | <0 1 0> | 232.7 |
GdScO3 (mp-5690) | <1 1 0> | <0 1 1> | 195.1 |
GdScO3 (mp-5690) | <0 0 1> | <0 1 1> | 97.6 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 232.7 |
PbS (mp-21276) | <1 0 0> | <0 1 1> | 292.7 |
PbS (mp-21276) | <1 1 0> | <1 0 1> | 150.2 |
InP (mp-20351) | <1 0 0> | <0 1 1> | 292.7 |
InP (mp-20351) | <1 1 0> | <1 0 1> | 150.2 |
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 |
---|---|---|---|
Ho2(SeO4)3 (mp-772610) | 0.5721 | 0.087 | 3 |
Dy2(SeO4)3 (mp-769213) | 0.5786 | 0.080 | 3 |
Y2(SeO4)3 (mp-769207) | 0.5670 | 0.079 | 3 |
HgSO4 (mp-3228) | 0.5952 | 0.000 | 3 |
TlVO3 (mp-25153) | 0.5898 | 0.007 | 3 |
RbDy(SO4)2 (mp-18109) | 0.4672 | 0.000 | 4 |
KEr(SO4)2 (mp-18555) | 0.4867 | 0.007 | 4 |
Ba3Bi2(PO4)4 (mp-555231) | 0.5400 | 0.000 | 4 |
RbEu(SO4)2 (mp-556821) | 0.4951 | 0.000 | 4 |
CsPr(SO4)2 (mp-540686) | 0.5260 | 0.000 | 4 |
SrZnP2(HO4)2 (mp-697018) | 0.6126 | 0.850 | 5 |
TlZnSClO4 (mp-23146) | 0.6428 | 0.000 | 5 |
RbZnSClO4 (mp-559540) | 0.5787 | 0.000 | 5 |
RbHoHS2O9 (mp-761809) | 0.5248 | 0.081 | 5 |
K2YbMoPO8 (mp-565817) | 0.6401 | 0.000 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Rb_sv Cr_pv Bi O |
Final Energy/Atom-6.3416 eV |
Corrected Energy-342.9749 eV
-342.9749 eV = -304.3976 eV (uncorrected energy) - 22.4733 eV (MP Anion Correction) - 16.1040 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)