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-0.709 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom< 0.001 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. |
Density4.68 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCs2AgI3 + AgI |
Band Gap2.788 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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] |
---|---|---|---|
TePb (mp-19717) | <1 1 0> | <1 0 1> | 184.4 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 284.3 |
Al (mp-134) | <1 1 0> | <1 0 1> | 184.4 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 1> | 227.4 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 191.9 |
CdTe (mp-406) | <1 1 0> | <1 0 1> | 184.4 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 266.3 |
Fe3O4 (mp-19306) | <1 0 0> | <0 1 1> | 227.4 |
MgO (mp-1265) | <1 1 0> | <0 1 0> | 177.5 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 284.3 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 1> | 184.4 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 284.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 71.1 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 213.2 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 71.1 |
PbS (mp-21276) | <1 1 0> | <0 1 0> | 266.3 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 213.2 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 71.1 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 184.4 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 266.3 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 284.3 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 1> | 184.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 284.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 184.4 |
InAs (mp-20305) | <1 0 0> | <0 1 1> | 113.7 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 213.2 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 184.4 |
InSb (mp-20012) | <1 1 0> | <1 0 1> | 184.4 |
PbSe (mp-2201) | <1 0 0> | <0 1 1> | 113.7 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 213.2 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 142.2 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 284.3 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 1> | 184.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 184.4 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 213.2 |
SiC (mp-11714) | <0 0 1> | <0 1 0> | 266.3 |
MoSe2 (mp-1634) | <1 1 0> | <1 0 1> | 184.4 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 71.1 |
Ga2O3 (mp-886) | <1 0 1> | <0 1 0> | 88.8 |
Si (mp-149) | <1 1 0> | <0 0 1> | 213.2 |
NaCl (mp-22862) | <1 1 0> | <1 0 1> | 184.4 |
SiC (mp-8062) | <1 0 0> | <0 1 1> | 113.7 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 213.2 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 284.3 |
CdWO4 (mp-19387) | <1 0 1> | <0 1 0> | 88.8 |
ZnO (mp-2133) | <1 0 1> | <0 0 1> | 142.2 |
ZnO (mp-2133) | <1 1 1> | <0 0 1> | 213.2 |
GaTe (mp-542812) | <1 0 -1> | <0 1 1> | 227.4 |
CaF2 (mp-2741) | <1 1 0> | <0 0 1> | 213.2 |
CdSe (mp-2691) | <1 0 0> | <0 1 1> | 113.7 |
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 |
---|---|---|---|
Li2CuS2 (mp-754086) | 0.6920 | 0.094 | 3 |
RbCu2Br3 (mp-567644) | 0.1596 | 0.000 | 3 |
CaSnS3 (mp-866894) | 0.6904 | 0.495 | 3 |
RbCu2I3 (mp-569764) | 0.6755 | 0.001 | 3 |
CsCu2Cl3 (mp-23065) | 0.4781 | 0.000 | 3 |
K2NbCuSe4 (mp-9003) | 0.7308 | 0.000 | 4 |
K2TaCuSe4 (mp-8972) | 0.7258 | 0.000 | 4 |
Rb2TaCuSe4 (mp-11924) | 0.7362 | 0.000 | 4 |
Rb2NbCuSe4 (mp-15222) | 0.7385 | 0.000 | 4 |
Cs2NbCuSe4 (mp-15223) | 0.7383 | 0.000 | 4 |
Sn3Ru2 (mp-680677) | 0.6587 | 0.002 | 2 |
Ge3Ru2 (mp-706531) | 0.6566 | 0.003 | 2 |
Ge3Os2 (mp-510032) | 0.6704 | 0.012 | 2 |
Ni3S2 (mp-362) | 0.6874 | 0.000 | 2 |
C3N (mp-1014286) | 0.6357 | 3.552 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cs_sv Ag I |
Final Energy/Atom-2.5643 eV |
Corrected Energy-61.5421 eV
-61.5421 eV = -61.5421 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)