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-0.524 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.081 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. |
Density1.64 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSnCl2 + H4C + H4NCl + C |
Band Gap4.292 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 297.9 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 249.0 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 195.4 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 342.0 |
GaN (mp-804) | <1 0 1> | <0 1 -1> | 241.4 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 342.0 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 277.5 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 166.0 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 297.9 |
DyScO3 (mp-31120) | <1 1 1> | <1 -1 -1> | 285.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 297.9 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 -1> | 141.2 |
CdS (mp-672) | <1 1 0> | <1 1 -1> | 252.0 |
AlN (mp-661) | <0 0 1> | <0 1 -1> | 301.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 146.6 |
AlN (mp-661) | <1 1 1> | <0 1 -1> | 301.8 |
LiF (mp-1138) | <1 1 0> | <0 1 -1> | 301.8 |
LiF (mp-1138) | <1 1 1> | <1 0 -1> | 141.2 |
Te2W (mp-22693) | <1 1 1> | <1 0 0> | 119.2 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 333.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 238.3 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 342.0 |
TePb (mp-19717) | <1 1 1> | <1 0 0> | 297.9 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 178.7 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 297.9 |
GaN (mp-804) | <1 1 1> | <1 0 -1> | 211.8 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 297.9 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 342.0 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 244.3 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 293.2 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 178.7 |
GaSe (mp-1943) | <1 1 1> | <0 1 -1> | 120.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 224.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 -1 0> | 305.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 -1> | 282.4 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 238.3 |
BN (mp-984) | <1 0 1> | <0 0 1> | 244.3 |
BN (mp-984) | <1 1 0> | <0 1 -1> | 301.8 |
BN (mp-984) | <1 1 1> | <0 1 0> | 277.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 -1 0> | 228.8 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 249.0 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 256.2 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 119.2 |
Al (mp-134) | <1 0 0> | <0 1 -1> | 181.1 |
Al (mp-134) | <1 1 0> | <1 0 0> | 297.9 |
Al (mp-134) | <1 1 1> | <1 0 -1> | 141.2 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 178.7 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 -1> | 241.4 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 119.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 293.2 |
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 |
---|---|---|---|
AlSCl7 (mp-555805) | 0.7257 | 0.000 | 3 |
CrH9(BrN)3 (mp-866468) | 0.7219 | 0.109 | 4 |
H7WC7NO5 (mp-601614) | 0.6189 | 0.389 | 5 |
H16RhN5(ClO4)2 (mp-721049) | 0.6226 | 0.457 | 5 |
SnH14C4(Br2N)2 (mp-583589) | 0.4677 | 0.117 | 5 |
SnH46C18(Br2N)2 (mp-570929) | 0.4289 | 0.093 | 5 |
CuH8C2NCl3 (mp-698413) | 0.5714 | 0.059 | 5 |
SiH21C6N2OF5 (mp-849790) | 0.6064 | 0.118 | 6 |
SnSb2H24C8(SCl)2 (mp-773893) | 0.5271 | 0.127 | 6 |
ZrCuH8C2NCl6 (mp-569292) | 0.6524 | 0.015 | 6 |
ZrH27C8N2Cl5O2 (mp-738680) | 0.5514 | 0.088 | 6 |
LiH8C2S2NO5 (mp-605006) | 0.6596 | 0.196 | 6 |
NaAgH16C4S4(NO5)2 (mp-605018) | 0.7167 | 0.215 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sn_d H C N Cl |
Final Energy/Atom-4.8538 eV |
Corrected Energy-172.3377 eV
Uncorrected energy = -169.8817 eV
Composition-based energy adjustment (-0.614 eV/atom x 4.0 atoms) = -2.4560 eV
Corrected energy = -172.3377 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)