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-0.494 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.052 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. |
Density2.55 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToRbAg5S3 + CS14 + RbC2N3 + Rb2S5 + C |
Band Gap3.100 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 1> | <1 0 -1> | 169.8 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 169.8 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 289.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 130.4 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 289.0 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 260.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 130.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 130.4 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 130.4 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 260.9 |
YVO4 (mp-19133) | <1 1 1> | <1 0 -1> | 169.8 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 289.0 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 130.4 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 289.0 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 260.9 |
TePb (mp-19717) | <1 1 1> | <1 0 0> | 155.6 |
CdTe (mp-406) | <1 1 1> | <1 0 0> | 155.6 |
BN (mp-984) | <1 0 0> | <0 1 0> | 289.0 |
BN (mp-984) | <1 0 1> | <0 0 1> | 260.9 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 289.0 |
Al (mp-134) | <1 0 0> | <0 0 1> | 130.4 |
MgO (mp-1265) | <1 1 1> | <0 1 0> | 289.0 |
SiC (mp-7631) | <1 0 1> | <0 1 0> | 144.5 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 130.4 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 130.4 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 155.6 |
Mg (mp-153) | <1 0 1> | <0 1 0> | 289.0 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 260.9 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 130.4 |
InSb (mp-20012) | <1 1 1> | <1 0 0> | 155.6 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 130.4 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 130.4 |
SiC (mp-11714) | <1 0 0> | <0 1 0> | 289.0 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 0> | 289.0 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 130.4 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 0> | 155.6 |
SiC (mp-11714) | <0 0 1> | <0 1 0> | 289.0 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 130.4 |
ZrO2 (mp-2858) | <0 1 0> | <0 1 0> | 216.7 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 -1> | 169.8 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 -1> | 169.8 |
CdWO4 (mp-19387) | <0 1 0> | <0 1 0> | 289.0 |
CsI (mp-614603) | <1 1 0> | <0 0 1> | 260.9 |
ZnO (mp-2133) | <1 1 1> | <0 1 0> | 289.0 |
Ge (mp-32) | <1 1 1> | <0 1 0> | 289.0 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 -1> | 169.8 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 -1> | 169.8 |
CaF2 (mp-2741) | <1 1 0> | <0 0 1> | 130.4 |
CdWO4 (mp-19387) | <0 0 1> | <0 1 0> | 216.7 |
CdWO4 (mp-19387) | <0 1 1> | <0 1 0> | 289.0 |
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 |
---|---|---|---|
Rb3CuO2 (mp-28568) | 0.7371 | 0.000 | 3 |
Na3BN2 (mp-28630) | 0.7309 | 0.000 | 3 |
Ca(H8O5)2 (mp-626563) | 0.7014 | 0.051 | 3 |
H4NOF (mp-706053) | 0.7183 | 0.227 | 4 |
KHgC3(SN)3 (mp-630760) | 0.5749 | 0.143 | 5 |
RbHgC3(SN)3 (mp-669543) | 0.6350 | 0.135 | 5 |
K3AgC4(SN)4 (mp-557393) | 0.4896 | 0.044 | 5 |
KHgC3(SN)3 (mp-622196) | 0.6406 | 0.143 | 5 |
K2AgC3(SN)3 (mp-680232) | 0.4636 | 0.066 | 5 |
H10C5SeS2BrN3 (mp-600217) | 0.7454 | 0.234 | 6 |
H10C5SeS2N3Cl (mp-600205) | 0.7349 | 0.239 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv Ag C S N |
Final Energy/Atom-6.0564 eV |
Corrected Energy-301.0751 eV
Uncorrected energy = -290.7071 eV
Composition-based energy adjustment (-0.503 eV/atom x 12.0 atoms) = -6.0360 eV
Composition-based energy adjustment (-0.361 eV/atom x 12.0 atoms) = -4.3320 eV
Corrected energy = -301.0751 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)