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-0.142 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.157 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. |
Density1.73 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToS7N + N2 |
Band Gap1.777 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 MauguinP42nm [102] |
HallP 4n 2n |
Point Group4mm |
Crystal Systemtetragonal |
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <1 0 0> | 201.7 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 285.2 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 285.2 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 142.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 285.2 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 151.3 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 285.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 302.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 201.7 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 151.3 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 142.6 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 285.2 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 285.2 |
BN (mp-984) | <0 0 1> | <1 0 0> | 252.1 |
BN (mp-984) | <1 1 0> | <1 0 0> | 100.8 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 0 0> | 252.1 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 302.5 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 302.5 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 50.4 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 140.9 |
Fe3O4 (mp-19306) | <1 1 1> | <1 0 0> | 252.1 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 252.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 151.3 |
Bi2Se3 (mp-541837) | <1 0 1> | <1 0 0> | 252.1 |
Al (mp-134) | <1 0 0> | <1 0 0> | 302.5 |
Al (mp-134) | <1 1 0> | <1 0 0> | 201.7 |
C (mp-66) | <1 1 0> | <1 0 0> | 201.7 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 285.2 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 252.1 |
TeO2 (mp-2125) | <0 0 1> | <1 1 0> | 285.2 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 140.9 |
InP (mp-20351) | <1 1 1> | <1 0 0> | 302.5 |
Fe3O4 (mp-19306) | <1 1 0> | <1 0 0> | 100.8 |
MgO (mp-1265) | <1 0 0> | <1 1 0> | 71.3 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 50.4 |
TiO2 (mp-2657) | <0 0 1> | <1 1 0> | 285.2 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 302.5 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 50.4 |
Mg (mp-153) | <1 0 0> | <1 1 0> | 285.2 |
Mg (mp-153) | <1 0 1> | <1 0 1> | 149.6 |
LaF3 (mp-905) | <1 1 1> | <1 1 0> | 213.9 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 285.2 |
C (mp-48) | <1 0 0> | <1 0 0> | 252.1 |
C (mp-48) | <1 1 0> | <1 0 0> | 100.8 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 252.1 |
NaCl (mp-22862) | <1 0 0> | <1 1 0> | 285.2 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 252.1 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 140.9 |
BaTiO3 (mp-5986) | <1 1 0> | <1 1 0> | 71.3 |
NdGaO3 (mp-3196) | <0 0 1> | <1 1 0> | 285.2 |
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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Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
-0.01318 | -0.03947 | -0.03947 | 0.00000 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.04888 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.04887 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.05735 C/m2 |
Crystallographic Direction vmax |
---|
1.00000 |
0.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.45 | 0.00 | 0.00 |
0.00 | 3.45 | 0.00 |
0.00 | 0.00 | 3.45 |
Dielectric Tensor εij (total) |
||
---|---|---|
2.57 | 0.00 | -0.00 |
0.00 | 3.89 | 0.00 |
-0.00 | 0.00 | 3.89 |
Polycrystalline dielectric constant
εpoly∞
3.12
|
Polycrystalline dielectric constant
εpoly
3.45
|
Refractive Index n1.77 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
S3N2Cl (mp-29311) | 0.7313 | 0.155 | 3 |
SeN (mp-542635) | 0.7202 | 0.622 | 2 |
SN (mp-542738) | 0.6345 | 0.251 | 2 |
SN (mp-555136) | 0.6195 | 0.252 | 2 |
SeN (mp-574424) | 0.6694 | 0.623 | 2 |
SN (mp-235) | 0.5052 | 0.244 | 2 |
S (mp-557031) | 0.7467 | 0.044 | 1 |
S (mp-557376) | 0.7060 | 0.032 | 1 |
S (mp-557488) | 0.6661 | 0.017 | 1 |
S (mp-558014) | 0.7462 | 0.014 | 1 |
Se (mp-542461) | 0.7490 | 0.006 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: S N |
Final Energy/Atom-5.1083 eV |
Corrected Energy-133.2138 eV
-133.2138 eV = -122.5985 eV (uncorrected energy) - 10.6154 eV (MP Anion Correction)
|
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)