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-3.196 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. |
Density4.09 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.581 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/m [12] |
Hall-C 2y |
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.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 237.1 |
AlN (mp-661) | <0 0 1> | <1 1 -1> | 327.1 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 169.9 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 177.5 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 248.1 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 137.9 |
CeO2 (mp-20194) | <1 0 0> | <1 1 -1> | 261.7 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 177.5 |
CeO2 (mp-20194) | <1 1 1> | <1 0 1> | 206.8 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 177.5 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 193.2 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 161.0 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 142.3 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 354.1 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 85.3 |
GaN (mp-804) | <1 0 1> | <1 0 -1> | 170.5 |
GaN (mp-804) | <1 1 0> | <1 0 -1> | 85.3 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 248.1 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 142.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 -1> | 127.9 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 161.0 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 177.5 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 332.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 275.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 225.4 |
CdS (mp-672) | <0 0 1> | <1 0 -1> | 298.4 |
CdS (mp-672) | <1 0 1> | <1 0 -1> | 127.9 |
CdS (mp-672) | <1 1 0> | <1 0 -1> | 341.0 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 257.6 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 64.4 |
Te2W (mp-22693) | <0 1 1> | <1 0 -1> | 170.5 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 96.6 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 225.4 |
YVO4 (mp-19133) | <1 1 1> | <1 0 -1> | 85.3 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 332.0 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 237.1 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 284.5 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 96.6 |
Te2Mo (mp-602) | <1 1 1> | <0 1 1> | 274.6 |
Ag (mp-124) | <1 1 0> | <1 1 -1> | 196.3 |
BN (mp-984) | <0 0 1> | <0 0 1> | 142.3 |
BN (mp-984) | <1 0 1> | <1 1 -1> | 196.3 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 225.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 -1> | 298.4 |
MoS2 (mp-1434) | <0 0 1> | <1 1 0> | 236.6 |
Al (mp-134) | <1 1 0> | <1 0 0> | 225.4 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 -1> | 170.5 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 128.8 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 295.8 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 284.5 |
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Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.29 | -0.00 | -0.08 |
-0.00 | 3.25 | 0.00 |
-0.08 | 0.00 | 2.96 |
Dielectric Tensor εij (total) |
||
---|---|---|
10.98 | -0.00 | 0.17 |
-0.00 | 12.13 | -0.00 |
0.17 | -0.00 | 11.13 |
Polycrystalline dielectric constant
εpoly∞
3.17
|
Polycrystalline dielectric constant
εpoly
11.41
|
Refractive Index n1.78 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
K2Mg(CO3)2 (mp-8127) | 0.5951 | 0.000 | 4 |
Ba2Ca(BO3)2 (mp-549737) | 0.2841 | 0.000 | 4 |
K2Ca(CO3)2 (mp-6494) | 0.5788 | 0.000 | 4 |
Sr3Sc(BO3)3 (mp-17562) | 0.6005 | 0.000 | 4 |
K2Mg(CO3)2 (mp-1095215) | 0.5703 | 0.002 | 4 |
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv Mg_pv B O |
Final Energy/Atom-7.1794 eV |
Corrected Energy-83.1872 eV
-83.1872 eV = -78.9735 eV (uncorrected energy) - 4.2137 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)