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-3.399 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom< 0.001 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. |
Density3.02 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBeO + CaSiO3 |
Band Gap5.000 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 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> | <0 0 1> | 280.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 168.1 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 113.3 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 264.3 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 53.4 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 188.8 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 339.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 188.8 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 226.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 168.1 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 232.2 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 188.8 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 264.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 113.3 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 320.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 302.0 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 213.6 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 336.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 188.8 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 280.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 188.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 213.6 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 320.4 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 188.8 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 320.4 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 151.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 280.1 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 213.6 |
LiF (mp-1138) | <1 1 1> | <1 1 0> | 320.4 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 267.0 |
Te2W (mp-22693) | <1 1 0> | <1 1 1> | 232.2 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 151.0 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 320.4 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 224.1 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 267.0 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 270.2 |
Te2Mo (mp-602) | <1 1 0> | <1 0 1> | 270.2 |
Te2Mo (mp-602) | <1 1 1> | <1 0 1> | 270.2 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 224.1 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 213.6 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 151.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 1> | 67.6 |
GaSe (mp-1943) | <0 0 1> | <1 0 1> | 202.7 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 264.3 |
GaSe (mp-1943) | <1 0 1> | <1 0 0> | 264.3 |
BN (mp-984) | <0 0 1> | <1 0 1> | 202.7 |
BN (mp-984) | <1 0 0> | <1 0 0> | 37.8 |
BN (mp-984) | <1 0 1> | <1 1 0> | 160.2 |
BN (mp-984) | <1 1 0> | <0 0 1> | 224.1 |
BN (mp-984) | <1 1 1> | <1 0 0> | 302.0 |
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) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.13038 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.54727 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.54727 |
Piezoelectric Modulus ‖eij‖max0.54727 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
0.00000 |
1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.03 | 0.00 | 0.00 |
0.00 | 2.98 | 0.00 |
0.00 | 0.00 | 2.98 |
Dielectric Tensor εij (total) |
||
---|---|---|
7.87 | 0.00 | 0.00 |
0.00 | 9.81 | 0.00 |
0.00 | 0.00 | 9.81 |
Polycrystalline dielectric constant
εpoly∞
2.99
|
Polycrystalline dielectric constant
εpoly
9.16
|
Refractive Index n1.73 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZrB2O5 (mp-559571) | 0.5426 | 0.000 | 3 |
HfB2O5 (mp-559617) | 0.5570 | 0.000 | 3 |
Tm3B5O12 (mp-558534) | 0.5880 | 0.000 | 3 |
Er3B5O12 (mp-560278) | 0.5859 | 0.018 | 3 |
Yb3B5O12 (mp-556099) | 0.5581 | 0.024 | 3 |
Nd2Be2SiO7 (mp-9077) | 0.2626 | 0.000 | 4 |
Y2Be2SiO7 (mp-6655) | 0.2651 | 0.000 | 4 |
Ho2Be2SiO7 (mp-7013) | 0.2666 | 0.000 | 4 |
Sr2CuGe2O7 (mp-17265) | 0.2740 | 0.052 | 4 |
Ba2CuGe2O7 (mp-562672) | 0.2879 | 0.019 | 4 |
CaBePO4F (mp-6899) | 0.4909 | 0.006 | 5 |
Na2YMoPO8 (mp-567058) | 0.6912 | 0.004 | 5 |
Ba6CdAg2(SnS4)4 (mp-532680) | 0.6723 | 0.000 | 5 |
Ba2ZnGe2S6O (mp-17244) | 0.6604 | 0.000 | 5 |
CsBaLiP2O7 (mp-1019708) | 0.6452 | 0.000 | 5 |
Li2Ca3Be3Si3(O6F)2 (mp-560036) | 0.5841 | 0.000 | 6 |
NaCaBeSi2O6F (mp-560721) | 0.5028 | 0.000 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Be_sv Si O |
Final Energy/Atom-7.4258 eV |
Corrected Energy-188.0521 eV
-188.0521 eV = -178.2201 eV (uncorrected energy) - 9.8321 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)