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-3.098 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.018 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. |
Density3.22 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCaSiO3 + CoO |
Band Gap3.221 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 MauguinP421m [113] |
HallP 4 2ab |
Point Group42m |
Crystal Systemtetragonal |
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 1> | 297.1 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 80.1 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 160.2 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 80.1 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 120.1 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 169.9 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 312.8 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 222.8 |
GaAs (mp-2534) | <1 1 1> | <1 0 1> | 222.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 312.8 |
BaF2 (mp-1029) | <1 1 0> | <1 1 1> | 168.8 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 253.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 250.2 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 280.3 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 56.6 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 240.3 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 320.4 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 312.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 253.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 297.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 222.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 62.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 312.8 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 222.8 |
ZnSe (mp-1190) | <1 1 1> | <1 0 1> | 222.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 312.8 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 320.4 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 320.4 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 312.8 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 222.8 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 250.2 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 320.4 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 200.2 |
Te2W (mp-22693) | <1 0 0> | <1 0 1> | 297.1 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 160.2 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 339.8 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 320.4 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 200.2 |
Te2Mo (mp-602) | <1 1 0> | <1 0 1> | 297.1 |
Te2Mo (mp-602) | <1 1 1> | <1 0 1> | 297.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 312.8 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 320.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 280.3 |
BN (mp-984) | <0 0 1> | <1 0 0> | 280.3 |
BN (mp-984) | <1 0 0> | <1 0 0> | 40.0 |
BN (mp-984) | <1 0 1> | <1 0 1> | 297.1 |
BN (mp-984) | <1 1 0> | <1 0 0> | 240.3 |
BN (mp-984) | <1 1 1> | <1 0 0> | 240.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 0> | 283.2 |
MoS2 (mp-1434) | <0 0 1> | <1 1 0> | 283.2 |
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) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.05929 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 3.94636 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 3.94636 |
Piezoelectric Modulus ‖eij‖max3.94636 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
0.00000 |
1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.54 | 0.00 | 0.00 |
0.00 | 186.92 | 0.00 |
0.00 | 0.00 | 186.92 |
Dielectric Tensor εij (total) |
||
---|---|---|
8.70 | 0.00 | 0.00 |
0.00 | 286.50 | 0.00 |
0.00 | 0.00 | 286.50 |
Polycrystalline dielectric constant
εpoly∞
125.80
|
Polycrystalline dielectric constant
εpoly
193.90
|
Refractive Index n11.22 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
BaWN3 (mp-989622) | 0.5923 | 0.000 | 3 |
ZrB2O5 (mp-559571) | 0.6472 | 0.000 | 3 |
HfB2O5 (mp-559617) | 0.6437 | 0.000 | 3 |
U(WO4)2 (mp-704795) | 0.6380 | 0.195 | 3 |
Ce(WO4)2 (mp-779827) | 0.6388 | 0.110 | 3 |
Eu2MgSi2O7 (mp-982662) | 0.2201 | 0.000 | 4 |
Ca2MgSi2O7 (mp-6094) | 0.0491 | 0.023 | 4 |
Ca2ZnSi2O7 (mp-6227) | 0.0296 | 0.015 | 4 |
Ca2CoSi2O7 (mvc-16508) | 0.0337 | 0.018 | 4 |
Na2LiBe2F7 (mp-12240) | 0.1813 | 0.000 | 4 |
Na2YMoPO8 (mp-567058) | 0.6263 | 0.004 | 5 |
Na2HoMoPO8 (mp-565656) | 0.6258 | 0.004 | 5 |
La2ZnGa2S6O (mp-18129) | 0.6160 | 0.010 | 5 |
Ba2ZnGe2S6O (mp-17244) | 0.4446 | 0.000 | 5 |
Na2LuMoPO8 (mp-567034) | 0.6198 | 0.003 | 5 |
Li2Ca3Be3Si3(O6F)2 (mp-560036) | 0.6229 | 0.000 | 6 |
NaCaBeSi2O6F (mp-560721) | 0.6785 | 0.000 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCo: 3.32 eV |
PseudopotentialsVASP PAW: Ca_sv Co Si O |
Final Energy/Atom-7.2489 eV |
Corrected Energy-375.1061 eV
-375.1061 eV = -347.9460 eV (uncorrected energy) - 19.6641 eV (MP Anion Correction) - 7.4960 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)