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-1.846 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.002 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. |
Density6.35 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSbO2 |
Band Gap2.033 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 MauguinC2/c [15] |
Hall-C 2yc |
Point Group2/m |
Crystal Systemmonoclinic |
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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 217.1 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 326.7 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 135.7 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 108.5 |
AlN (mp-661) | <1 0 1> | <1 0 -1> | 179.5 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 27.1 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 261.3 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 217.1 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 130.7 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 143.0 |
GaN (mp-804) | <0 0 1> | <1 0 -1> | 239.3 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 299.2 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 283.0 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 141.5 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 212.2 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 214.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 27.1 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 135.7 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 141.5 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 214.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 162.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 130.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 54.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 286.0 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 217.1 |
InAs (mp-20305) | <1 0 0> | <1 0 -1> | 299.2 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 326.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 214.5 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 143.0 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 244.2 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 261.3 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 214.5 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 214.5 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 143.0 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 162.8 |
Te2W (mp-22693) | <1 0 0> | <1 0 -1> | 299.2 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 214.5 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 325.6 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 217.1 |
TePb (mp-19717) | <1 0 0> | <1 0 1> | 214.5 |
TePb (mp-19717) | <1 1 1> | <1 0 -1> | 299.2 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 244.2 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 325.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 190.0 |
BN (mp-984) | <0 0 1> | <1 0 0> | 352.8 |
BN (mp-984) | <1 0 0> | <1 0 0> | 190.0 |
BN (mp-984) | <1 0 1> | <1 0 0> | 298.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 244.2 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 190.0 |
MoS2 (mp-1434) | <1 0 1> | <1 0 0> | 217.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
216 | 44 | 50 | 0 | -35 | 0 |
44 | 150 | 67 | 0 | 7 | 0 |
50 | 67 | 224 | 0 | -38 | 0 |
0 | 0 | 0 | 86 | 0 | 9 |
-35 | 7 | -38 | 0 | 69 | 0 |
0 | 0 | 0 | 9 | 0 | 59 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.5 | -1.6 | -0.3 | -0.0 | 2.8 | 0.0 |
-1.6 | 8.5 | -2.7 | -0.0 | -3.2 | 0.0 |
-0.3 | -2.7 | 5.9 | -0.0 | 3.4 | -0.0 |
-0.0 | -0.0 | -0.0 | 11.8 | 0.0 | -1.8 |
2.8 | -3.2 | 3.4 | 0.0 | 18.2 | -0.0 |
0.0 | 0.0 | -0.0 | -1.8 | -0.0 | 17.1 |
Shear Modulus GV71 GPa |
Bulk Modulus KV101 GPa |
Shear Modulus GR63 GPa |
Bulk Modulus KR94 GPa |
Shear Modulus GVRH67 GPa |
Bulk Modulus KVRH97 GPa |
Elastic Anisotropy0.77 |
Poisson's Ratio0.22 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
5.51 | 0.00 | -0.25 |
0.00 | 4.90 | 0.00 |
-0.25 | 0.00 | 5.61 |
Dielectric Tensor εij (total) |
||
---|---|---|
21.97 | -0.00 | -7.57 |
-0.00 | 14.08 | 0.00 |
-7.57 | 0.00 | 26.65 |
Polycrystalline dielectric constant
εpoly∞
5.34
|
Polycrystalline dielectric constant
εpoly
20.90
|
Refractive Index n2.31 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiVF4 (mp-776621) | 0.5219 | 0.136 | 3 |
TaSb3O8 (mp-759172) | 0.5611 | 0.003 | 3 |
SnWO4 (mp-19654) | 0.5672 | 0.020 | 3 |
TaAsO4 (mp-770359) | 0.5504 | 0.044 | 3 |
BiSbO4 (mp-23018) | 0.3870 | 0.000 | 3 |
CuSb(MoO4)2 (mp-622126) | 0.5786 | 0.042 | 4 |
YCo(WO4)2 (mvc-587) | 0.6952 | 0.173 | 4 |
AlV(WO4)2 (mvc-603) | 0.6669 | 0.169 | 4 |
AlNi(WO4)2 (mvc-613) | 0.6694 | 0.231 | 4 |
LiNi(WO4)2 (mp-25603) | 0.6405 | 0.090 | 4 |
BiO2 (mp-557993) | 0.5339 | 0.000 | 2 |
SbO2 (mp-560098) | 0.3679 | 0.001 | 2 |
SbO2 (mvc-6570) | 0.5085 | 0.137 | 2 |
IrO3 (mp-1097041) | 0.6226 | 0.000 | 2 |
SbO2 (mp-230) | 0.5162 | 0.000 | 2 |
LaMnZnFeO6 (mvc-8951) | 0.7292 | 0.178 | 5 |
LaZnFeSbO6 (mvc-9031) | 0.7413 | 0.270 | 5 |
LaZnCrFeO6 (mvc-9030) | 0.7429 | 0.155 | 5 |
LaZnFeNiO6 (mvc-9016) | 0.7292 | 0.145 | 5 |
LaZnFeCoO6 (mvc-9020) | 0.7413 | 0.149 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sb O |
Final Energy/Atom-6.0525 eV |
Corrected Energy-78.2487 eV
-78.2487 eV = -72.6303 eV (uncorrected energy) - 5.6183 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)