Final Magnetic Moment0.002 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 / Atom0.301 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.301 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. |
Density6.69 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSn3N4 + Sn |
Band Gap0.000 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 MauguinCm [8] |
HallC 2y |
Point Groupm |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 195.5 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 306.4 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 248.4 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 206.5 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 155.2 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 141.4 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 117.9 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 212.1 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 124.2 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 155.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 95.0 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 137.7 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 278.1 |
BaF2 (mp-1029) | <1 1 1> | <1 1 0> | 272.9 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 70.7 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 248.4 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 212.1 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 117.9 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 94.3 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 155.9 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 141.4 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 235.7 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 47.1 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 155.9 |
KCl (mp-23193) | <1 1 1> | <1 1 0> | 272.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 94.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 172.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 165.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 137.7 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 166.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 188.6 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 309.8 |
InAs (mp-20305) | <1 1 1> | <1 1 0> | 272.9 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 137.7 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 278.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 117.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 1> | 46.4 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 165.0 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 95.0 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 117.9 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 259.3 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 259.3 |
CdS (mp-672) | <1 1 1> | <1 1 1> | 324.5 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 212.1 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 117.3 |
LiF (mp-1138) | <1 1 0> | <1 1 1> | 46.4 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 231.8 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 194.9 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 213.8 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 261.3 |
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 |
---|---|---|---|
AgAsS (mp-984714) | 0.4577 | 0.012 | 3 |
AgAsSe (mp-985442) | 0.4498 | 0.014 | 3 |
Fe2CuS3 (mp-603934) | 0.4747 | 0.474 | 3 |
Zn2ReN3 (mp-1029257) | 0.4903 | 0.000 | 3 |
LiAlO2 (mp-3427) | 0.4921 | 0.000 | 3 |
Li2AlFeO4 (mp-770702) | 0.4876 | 0.104 | 4 |
Li2AlFeO4 (mp-770698) | 0.3766 | 0.095 | 4 |
Li2AlFeO4 (mp-770411) | 0.5038 | 0.023 | 4 |
Li2AlNiO4 (mp-770084) | 0.4786 | 0.085 | 4 |
Na2CdSnS4 (mp-561075) | 0.4791 | 0.000 | 4 |
CdP2 (mp-913) | 0.4316 | 0.000 | 2 |
ZnP2 (mp-2782) | 0.5339 | 0.000 | 2 |
ZnP2 (mp-11025) | 0.5343 | 0.000 | 2 |
CdP2 (mp-402) | 0.4882 | 0.001 | 2 |
CdP2 (mp-12112) | 0.4313 | 0.000 | 2 |
Si (mp-1079297) | 0.5775 | 0.074 | 1 |
Si (mp-16220) | 0.5721 | 0.339 | 1 |
C (mp-24) | 0.6018 | 0.833 | 1 |
C (mp-1080826) | 0.5517 | 0.299 | 1 |
Si (mp-1095269) | 0.4442 | 0.096 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sn_d N |
Final Energy/Atom-5.6805 eV |
Corrected Energy-22.7218 eV
-22.7218 eV = -22.7218 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)