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-0.720 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.053 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. |
Density1.61 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSCl4 + SCl |
Band Gap2.098 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 MauguinP212121 [19] |
HallP 2ac 2ab |
Point Group222 |
Crystal Systemorthorhombic |
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 0> | <0 1 0> | 174.3 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 201.4 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 87.2 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 185.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 185.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 201.7 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 201.7 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 171.3 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 174.3 |
BN (mp-984) | <1 0 0> | <0 0 1> | 252.1 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 201.7 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 201.7 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 87.2 |
LiTaO3 (mp-3666) | <1 0 1> | <0 0 1> | 151.3 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 151.3 |
C (mp-66) | <1 1 0> | <0 1 1> | 201.4 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 50.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 163.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 163.7 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 171.3 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 261.5 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 201.4 |
YVO4 (mp-19133) | <1 1 0> | <0 1 1> | 201.4 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 151.3 |
Al (mp-134) | <1 1 0> | <0 0 1> | 201.7 |
Al (mp-134) | <1 1 1> | <1 0 1> | 171.3 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 201.7 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 1> | 100.7 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 163.7 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 1> | 171.3 |
Cu (mp-30) | <1 0 0> | <0 1 0> | 261.5 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 151.3 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 201.7 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 50.4 |
Mg (mp-153) | <1 0 1> | <0 1 0> | 261.5 |
Mg (mp-153) | <1 1 0> | <0 1 0> | 87.2 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 302.5 |
LiAlO2 (mp-3427) | <1 0 0> | <0 1 1> | 100.7 |
LiAlO2 (mp-3427) | <1 0 1> | <0 1 0> | 87.2 |
Al2O3 (mp-1143) | <1 0 0> | <0 0 1> | 252.1 |
Fe2O3 (mp-24972) | <1 0 1> | <0 0 1> | 151.3 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 163.7 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 163.7 |
Ni (mp-23) | <1 1 1> | <1 0 1> | 171.3 |
BaTiO3 (mp-5986) | <1 1 1> | <0 1 1> | 201.4 |
NdGaO3 (mp-3196) | <0 0 1> | <1 1 0> | 185.5 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 163.7 |
MoSe2 (mp-1634) | <1 0 0> | <0 1 0> | 261.5 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 201.7 |
C (mp-48) | <0 0 1> | <0 0 1> | 252.1 |
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) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.01035 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.12929 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.22183 |
Piezoelectric Modulus ‖eij‖max0.22183 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
0.00000 |
1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.89 | 0.00 | 0.00 |
0.00 | 2.92 | 0.00 |
0.00 | 0.00 | 2.31 |
Dielectric Tensor εij (total) |
||
---|---|---|
3.44 | 0.00 | 0.00 |
0.00 | 4.67 | 0.00 |
0.00 | 0.00 | 2.99 |
Polycrystalline dielectric constant
εpoly∞
2.71
|
Polycrystalline dielectric constant
εpoly
3.70
|
Refractive Index n1.64 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Nb(Cl2O)2 (mp-676877) | 0.5733 | 0.249 | 3 |
VOF3 (mp-565784) | 0.5536 | 0.000 | 3 |
H4N2O3 (mp-626006) | 0.5221 | 0.711 | 3 |
H4N2O3 (mp-625994) | 0.5372 | 0.701 | 3 |
LiH2N (mp-1087524) | 0.5347 | 0.096 | 3 |
KCa(H2N)3 (mp-720856) | 0.5625 | 0.000 | 4 |
BaH4(IO)2 (mp-24090) | 0.6341 | 0.001 | 4 |
HPbClO (mp-696701) | 0.6358 | 0.002 | 4 |
SrH2I2O (mp-703295) | 0.5366 | 0.000 | 4 |
RbLi(H2N)2 (mp-510073) | 0.5558 | 0.000 | 4 |
OF3 (mp-974002) | 0.5149 | 0.326 | 2 |
ClO2 (mp-23207) | 0.5308 | 0.000 | 2 |
SeCl (mp-504825) | 0.5259 | 0.022 | 2 |
SeBr (mp-570589) | 0.5380 | 0.006 | 2 |
H2S (mp-33024) | 0.5603 | 0.011 | 2 |
NaH4CNO2 (mp-632685) | 0.6988 | 0.203 | 5 |
NaH4CNO2 (mp-706281) | 0.7037 | 0.160 | 5 |
S (mp-608100) | 0.6232 | 0.440 | 1 |
S (mp-655141) | 0.6465 | 0.357 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: S Cl |
Final Energy/Atom-2.7138 eV |
Corrected Energy-70.4379 eV
-70.4379 eV = -65.1302 eV (uncorrected energy) - 5.3077 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)