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-1.991 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density5.89 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.523 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 MauguinP321 [150] |
HallP 3 2" |
Point Group32 |
Crystal Systemtrigonal |
Topological ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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] |
---|---|---|---|
SiC (mp-7631) | <0 0 1> | <0 0 1> | 208.0 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 69.3 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 301.0 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 277.4 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 172.0 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 208.0 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 208.0 |
C (mp-66) | <1 1 0> | <1 0 1> | 163.2 |
C (mp-66) | <1 1 1> | <1 0 1> | 244.8 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 258.0 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 344.0 |
Mg (mp-153) | <1 0 0> | <1 1 0> | 149.0 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 172.0 |
KP(HO2)2 (mp-23959) | <0 1 1> | <1 1 0> | 223.4 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 208.0 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 258.0 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 277.4 |
PbSe (mp-2201) | <1 1 0> | <1 0 1> | 163.2 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 69.3 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 344.0 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 301.0 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 258.0 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 215.0 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 0> | 86.0 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 0> | 258.0 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 208.0 |
SiC (mp-11714) | <1 1 0> | <1 0 0> | 258.0 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 215.0 |
Si (mp-149) | <1 1 1> | <0 0 1> | 208.0 |
Au (mp-81) | <1 0 0> | <1 0 0> | 301.0 |
Au (mp-81) | <1 1 1> | <0 0 1> | 208.0 |
CdSe (mp-2691) | <1 1 0> | <1 0 1> | 163.2 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 69.3 |
WS2 (mp-224) | <0 0 1> | <1 0 0> | 344.0 |
WS2 (mp-224) | <1 0 0> | <1 1 0> | 223.4 |
C (mp-48) | <0 0 1> | <1 0 0> | 215.0 |
C (mp-48) | <1 0 0> | <1 0 0> | 301.0 |
C (mp-48) | <1 0 1> | <1 1 0> | 297.9 |
CaCO3 (mp-3953) | <0 0 1> | <1 0 1> | 244.8 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 0> | 301.0 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 0> | 344.0 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 138.7 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 0> | 344.0 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 344.0 |
SiC (mp-8062) | <1 1 0> | <1 0 0> | 301.0 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 277.4 |
CdWO4 (mp-19387) | <0 1 0> | <1 1 0> | 297.9 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 277.4 |
CdWO4 (mp-19387) | <1 0 1> | <1 1 0> | 297.9 |
CdWO4 (mp-19387) | <1 1 1> | <1 0 0> | 258.0 |
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) |
|||||
---|---|---|---|---|---|
0.08154 | -0.08153 | 0.00000 | -0.00267 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00267 | -0.08153 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.11534 C/m2 |
Crystallographic Direction vmax |
---|
-1.00000 |
0.00000 |
-0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
4.66 | -0.00 | 0.00 |
-0.00 | 4.66 | 0.00 |
0.00 | 0.00 | 4.30 |
Dielectric Tensor εij (total) |
||
---|---|---|
12.02 | -0.00 | -0.00 |
-0.00 | 12.02 | 0.00 |
-0.00 | 0.00 | 11.36 |
Polycrystalline dielectric constant
εpoly∞
4.54
|
Polycrystalline dielectric constant
εpoly
11.80
|
Refractive Index n2.13 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiVF4 (mp-767647) | 0.2283 | 0.013 | 3 |
Fe2CoO6 (mp-772739) | 0.2260 | 0.152 | 3 |
FeCoO4 (mp-761526) | 0.2247 | 0.123 | 3 |
Sc2TeO6 (mp-557773) | 0.1866 | 0.000 | 3 |
Li2MnF6 (mp-765003) | 0.2137 | 0.000 | 3 |
LiMnFeF6 (mp-555001) | 0.1608 | 0.003 | 4 |
LiMnGaF6 (mp-558902) | 0.1757 | 0.000 | 4 |
LiMnFeF6 (mp-566418) | 0.1817 | 0.000 | 4 |
LiMnGaF6 (mp-704995) | 0.1766 | 0.000 | 4 |
LiMnFeF6 (mp-648400) | 0.1591 | 0.003 | 4 |
TiO2 (mp-775938) | 0.2959 | 0.039 | 2 |
ZrO2 (mp-775980) | 0.3439 | 0.051 | 2 |
Rb2O (mp-755459) | 0.3437 | 0.018 | 2 |
SiO2 (mp-32667) | 0.3245 | 0.241 | 2 |
HfO2 (mp-776097) | 0.3446 | 0.028 | 2 |
SrLaMnRuO6 (mp-39239) | 0.7086 | 0.094 | 5 |
SrLaMnRuO6 (mp-690590) | 0.7206 | 0.094 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Mn_pv Sb O |
Final Energy/Atom-6.5700 eV |
Corrected Energy-390.1452 eV
-390.1452 eV = -354.7777 eV (uncorrected energy) - 25.2824 eV (MP Anion Correction) - 10.0851 eV (MP Advanced 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)