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 OrderingAFM |
Formation Energy / Atom-2.077 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.022 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. |
Density5.98 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnSnO3 |
Band Gap0.307 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 MauguinR3c [161] |
HallR 3 2"c |
Point Group3m |
Crystal Systemtrigonal |
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 0 1> | 25.9 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 77.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 25.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 284.7 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 310.6 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 232.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 207.0 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 207.0 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 234.2 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 312.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 155.3 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 181.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 284.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 103.5 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 336.4 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 234.2 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 129.4 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 129.4 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 77.6 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 181.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 232.9 |
BN (mp-984) | <0 0 1> | <0 0 1> | 103.5 |
BN (mp-984) | <1 0 0> | <0 0 1> | 336.4 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 284.7 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 234.2 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 156.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 336.4 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 310.6 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 234.2 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 207.0 |
MoS2 (mp-1434) | <1 1 1> | <1 0 0> | 234.2 |
Al (mp-134) | <1 0 0> | <0 0 1> | 284.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 310.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 164.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 310.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 336.4 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 310.6 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 103.5 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 310.6 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 129.4 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 155.3 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 207.0 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 181.2 |
YVO4 (mp-19133) | <1 0 1> | <1 1 0> | 135.2 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 232.9 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 310.6 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 310.6 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 77.6 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 232.9 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 129.4 |
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 | 0.00000 | 0.03480 | 0.02973 |
0.02973 | -0.02973 | 0.00000 | 0.03481 | 0.00000 | 0.00000 |
-0.07606 | -0.07606 | 0.47956 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.49148 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
-0.00000 |
-1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
5.10 | 0.00 | 0.00 |
0.00 | 5.10 | 0.00 |
0.00 | 0.00 | 4.81 |
Dielectric Tensor εij (total) |
||
---|---|---|
13.11 | 0.00 | -0.00 |
0.00 | 13.11 | 0.00 |
-0.00 | 0.00 | 17.67 |
Polycrystalline dielectric constant
εpoly∞
5.00
|
Polycrystalline dielectric constant
εpoly
14.63
|
Refractive Index n2.24 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZrMnO3 (mp-779948) | 0.1592 | 0.021 | 3 |
ZnSnO3 (mp-14628) | 0.1765 | 0.055 | 3 |
ZnSnO3 (mp-13334) | 0.1738 | 0.041 | 3 |
NiPbO3 (mp-1078668) | 0.1450 | 0.000 | 3 |
LiTaO3 (mp-3666) | 0.1786 | 0.000 | 3 |
Li3MnNb4O12 (mp-782651) | 0.2534 | 0.185 | 4 |
Li3Mn(SbO3)4 (mp-771739) | 0.2582 | 0.064 | 4 |
Mg2TaWO6 (mvc-5863) | 0.2459 | 0.100 | 4 |
Mg2MoWO6 (mvc-5910) | 0.2577 | 0.031 | 4 |
Mg2CrWO6 (mvc-5960) | 0.2266 | 0.047 | 4 |
Al2O3 (mp-776490) | 0.3633 | 0.048 | 2 |
V2O3 (mp-849288) | 0.3590 | 0.022 | 2 |
Mn2O3 (mp-542877) | 0.3649 | 0.007 | 2 |
Mn2O3 (mp-562091) | 0.3792 | 0.007 | 2 |
Cu2O3 (mp-771359) | 0.3479 | 0.000 | 2 |
Li4Fe2TeWO12 (mp-768021) | 0.2844 | 0.083 | 5 |
Li4Cr2TeWO12 (mp-775566) | 0.3845 | 0.081 | 5 |
Li4Mn2TeWO12 (mp-768044) | 0.3411 | 0.054 | 5 |
Li4TiMn(WO6)2 (mp-770980) | 0.5217 | 0.031 | 5 |
Li4V2CrTeO12 (mp-775632) | 0.5281 | 0.181 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Mn_pv Sn_d O |
Final Energy/Atom-6.9189 eV |
Corrected Energy-76.6467 eV
Uncorrected energy = -69.1887 eV
Composition-based energy adjustment (-0.687 eV/atom x 6.0 atoms) = -4.1220 eV
Composition-based energy adjustment (-1.668 eV/atom x 2.0 atoms) = -3.3360 eV
Corrected energy = -76.6467 eV
|
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)