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-0.104 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. |
Density7.00 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.030 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/m [11] |
Hall-P 2yb |
Point Group2/m |
Crystal Systemmonoclinic |
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 1 1> | 244.3 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 276.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 71.2 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 218.0 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 83.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 284.9 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 167.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 71.2 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 315.5 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 117.0 |
GaN (mp-804) | <1 1 1> | <1 0 -1> | 251.3 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 315.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 218.0 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 315.5 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 157.8 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 284.9 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 118.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 248.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 355.0 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 213.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 -1> | 251.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 355.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 218.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 213.7 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 315.5 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 236.7 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 142.5 |
Mg (mp-153) | <0 0 1> | <0 1 1> | 244.3 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 276.1 |
Mg (mp-153) | <1 1 0> | <1 0 1> | 117.0 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 142.5 |
LaF3 (mp-905) | <1 0 0> | <1 0 -1> | 167.5 |
LaF3 (mp-905) | <1 1 0> | <0 0 1> | 284.9 |
PbS (mp-21276) | <1 0 0> | <0 1 0> | 355.0 |
PbS (mp-21276) | <1 1 1> | <0 1 0> | 315.5 |
GaP (mp-2490) | <1 1 0> | <0 1 0> | 355.0 |
InP (mp-20351) | <1 0 0> | <0 1 0> | 355.0 |
InP (mp-20351) | <1 1 1> | <0 1 0> | 315.5 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 248.1 |
TbScO3 (mp-31119) | <0 1 0> | <0 1 0> | 355.0 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 213.7 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 -1> | 251.3 |
Ni (mp-23) | <1 0 0> | <0 1 0> | 276.1 |
Ni (mp-23) | <1 1 0> | <0 1 0> | 276.1 |
Ni (mp-23) | <1 1 1> | <0 1 0> | 315.5 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 218.0 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 248.1 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 284.9 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 284.9 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 0> | 157.8 |
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 |
---|---|---|---|
Na2Co2O3 (mp-774332) | 0.5380 | 0.000 | 3 |
Ag3SnP7 (mp-29849) | 0.1554 | 0.000 | 3 |
Mg2Fe2O5 (mp-1076157) | 0.5040 | 0.169 | 3 |
Na2Zn2S3 (mp-1094106) | 0.5294 | 0.041 | 3 |
Na2Zn2S3 (mp-1094108) | 0.5082 | 0.039 | 3 |
LiMn3OF5 (mp-764307) | 0.5996 | 0.069 | 4 |
LiCuTeO4 (mp-755347) | 0.6213 | 0.069 | 4 |
Na2Li2CoO4 (mp-763254) | 0.6200 | 0.073 | 4 |
LiNbFeO4 (mp-771803) | 0.6358 | 0.000 | 4 |
CuBiPtS3 (mp-865018) | 0.5612 | 0.000 | 4 |
MgAs4 (mp-7623) | 0.6505 | 0.000 | 2 |
LiP5 (mp-32760) | 0.5315 | 0.099 | 2 |
ZnP4 (mp-14587) | 0.6315 | 0.063 | 2 |
CdP4 (mp-7904) | 0.6793 | 0.011 | 2 |
MgP4 (mp-384) | 0.6499 | 0.000 | 2 |
Li4Mn3V2Ni3O16 (mp-771520) | 0.7407 | 0.081 | 5 |
Li4Ti3Cu3(WO8)2 (mp-761672) | 0.7355 | 0.088 | 5 |
Li4Nb2Fe3Te3O16 (mp-765556) | 0.6954 | 0.092 | 5 |
Li4Ti3Mn3Nb2O16 (mp-776061) | 0.7457 | 0.042 | 5 |
Li4V2Co3Ni3O16 (mp-763125) | 0.7357 | 0.081 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sn_d P Au |
Final Energy/Atom-4.8061 eV |
Corrected Energy-105.7338 eV
-105.7338 eV = -105.7338 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)