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-2.404 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.005 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. |
Density2.83 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToRbLiSO4 |
Band Gap5.236 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 |
Topological Classificationtrivial*
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SubclassificationLCEBR†
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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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
CdS (mp-672) | <0 0 1> | <0 1 0> | 298.5 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 285.8 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 82.4 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 199.0 |
Te2W (mp-22693) | <1 0 1> | <0 1 1> | 206.8 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 348.3 |
TePb (mp-19717) | <1 1 0> | <1 0 -1> | 247.3 |
TePb (mp-19717) | <1 1 1> | <0 1 0> | 149.3 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 99.5 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 348.3 |
Ag (mp-124) | <1 1 0> | <1 0 -1> | 247.3 |
Ag (mp-124) | <1 1 1> | <1 1 0> | 215.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 334.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 143.2 |
BN (mp-984) | <1 0 1> | <0 0 1> | 334.2 |
BN (mp-984) | <1 1 0> | <0 0 1> | 334.2 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 49.8 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 47.7 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 149.3 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 1> | 68.9 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 149.3 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 -1> | 247.3 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 -1> | 247.3 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 1> | 126.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 238.7 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 137.9 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 199.0 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 143.2 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 206.8 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 334.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 238.7 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 164.9 |
Al (mp-134) | <1 0 0> | <1 0 -1> | 82.4 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 191.0 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 149.3 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 275.8 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 1> | 137.9 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 1> | 68.9 |
CdTe (mp-406) | <1 0 0> | <0 1 0> | 348.3 |
CdTe (mp-406) | <1 1 0> | <1 0 -1> | 247.3 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 137.9 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 238.7 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 47.7 |
KCl (mp-23193) | <1 0 0> | <1 0 -1> | 82.4 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 285.8 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 143.2 |
CdTe (mp-406) | <1 1 1> | <0 1 0> | 149.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 248.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 298.5 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 206.8 |
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 |
---|---|---|---|
SrTcN3 (mp-989586) | 0.6429 | 0.020 | 3 |
CuPO3 (mp-772192) | 0.6905 | 0.073 | 3 |
MnPO4 (mp-540419) | 0.6565 | 0.399 | 3 |
Rb2Ge2O5 (mp-772864) | 0.6898 | 0.022 | 3 |
Si2Ag6O7 (mp-541728) | 0.6584 | 0.047 | 3 |
CsLiSO4 (mp-6726) | 0.3991 | 0.000 | 4 |
RbMgPO4 (mp-975103) | 0.3043 | 0.000 | 4 |
KZnPO4 (mp-18591) | 0.3665 | 0.007 | 4 |
CsZnPO4 (mp-559752) | 0.3808 | 0.002 | 4 |
CsLiCrO4 (mp-615884) | 0.4988 | 0.000 | 4 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv Li_sv S O |
Final Energy/Atom-5.7393 eV |
Corrected Energy-173.7031 eV
Uncorrected energy = -160.6990 eV
Composition-based energy adjustment (-0.503 eV/atom x 4.0 atoms) = -2.0120 eV
Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV
Corrected energy = -173.7030 eV
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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)