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-3.590 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. |
Density3.19 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap6.856 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 MauguinP21/c [14] |
Hall-P 2ybc |
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 -1> | 251.4 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 205.7 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 0> | 117.9 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 126.0 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 294.8 |
LaAlO3 (mp-2920) | <1 1 1> | <1 1 -1> | 251.4 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 218.4 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 235.8 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 72.4 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 176.9 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 252.0 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 176.9 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 289.5 |
GaAs (mp-2534) | <1 0 0> | <1 1 -1> | 167.6 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 59.0 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 72.4 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 336.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 294.0 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 218.4 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 42.0 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 59.0 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 210.0 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 1> | 217.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 176.9 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 217.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 176.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 84.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 178.7 |
CdS (mp-672) | <1 1 0> | <1 0 -1> | 297.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 336.0 |
ZnSe (mp-1190) | <1 0 0> | <1 1 -1> | 167.6 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 176.9 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 218.4 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 217.1 |
LiF (mp-1138) | <1 0 0> | <1 1 -1> | 83.8 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 210.0 |
Te2W (mp-22693) | <1 0 0> | <1 0 1> | 102.9 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 210.0 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 205.7 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 42.0 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 176.9 |
Te2W (mp-22693) | <1 0 1> | <1 0 1> | 102.9 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 145.6 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 59.0 |
TePb (mp-19717) | <1 1 1> | <0 1 0> | 294.8 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 294.8 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 84.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 210.0 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 126.0 |
GaSe (mp-1943) | <1 1 0> | <0 1 0> | 117.9 |
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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Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.09 | 0.00 | 0.00 |
0.00 | 2.09 | 0.00 |
0.00 | 0.00 | 2.09 |
Dielectric Tensor εij (total) |
||
---|---|---|
8.90 | 0.00 | -0.03 |
0.00 | 7.82 | 0.00 |
-0.03 | 0.00 | 7.51 |
Polycrystalline dielectric constant
εpoly∞
2.09
|
Polycrystalline dielectric constant
εpoly
8.08
|
Refractive Index n1.44 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sr3WO6 (mp-770584) | 0.4151 | 0.004 | 3 |
Na3AlF6 (mp-3416) | 0.4115 | 0.000 | 3 |
Na3AlH6 (mp-23705) | 0.3861 | 0.000 | 3 |
K3AlH6 (mp-24034) | 0.3224 | 0.000 | 3 |
Sr3TeO6 (mp-768941) | 0.3662 | 0.000 | 3 |
Sr2YbRuO6 (mp-555510) | 0.3301 | 0.000 | 4 |
KRb2YF6 (mp-7012) | 0.3281 | 0.000 | 4 |
Sr2CaMoO6 (mp-19116) | 0.3320 | 0.000 | 4 |
Ba2SrUO6 (mp-14552) | 0.2799 | 0.000 | 4 |
Sr2CaTeO6 (mp-11982) | 0.2840 | 0.000 | 4 |
PbF3 (mp-20652) | 0.6829 | 0.000 | 2 |
LuO3 (mp-1021512) | 0.6877 | 0.662 | 2 |
SrLiEuTeO6 (mp-676932) | 0.5750 | 0.056 | 5 |
SrLaMnMoO6 (mp-690552) | 0.5894 | 0.052 | 5 |
NaLaMnWO6 (mp-25027) | 0.5509 | 0.114 | 5 |
CaLaFeWO6 (mvc-9032) | 0.5631 | 0.026 | 5 |
CaLaCrNiO6 (mvc-9984) | 0.5183 | 0.075 | 5 |
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Rb_sv Sc_sv F |
Final Energy/Atom-5.3824 eV |
Corrected Energy-113.1929 eV
Uncorrected energy = -107.6489 eV
Composition-based energy adjustment (-0.462 eV/atom x 12.0 atoms) = -5.5440 eV
Corrected energy = -113.1929 eV
|
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)