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-2.899 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. |
Density4.62 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.720 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 MauguinPbam [55] |
Hall-P 2 2ab |
Point Groupmmm |
Crystal Systemorthorhombic |
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 0 0> | 342.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 211.1 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 211.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 211.1 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 191.9 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 162.7 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 195.3 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 268.7 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 328.7 |
CeO2 (mp-20194) | <1 1 1> | <0 1 1> | 151.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 134.3 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 96.0 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 227.8 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 358.0 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 134.3 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 162.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 153.5 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 268.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 134.3 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 162.7 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 285.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 96.0 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 211.1 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 195.3 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 134.3 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 268.7 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 134.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 134.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 96.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 96.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 57.1 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 162.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 180.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 57.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 191.9 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 195.3 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 96.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 364.7 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 134.3 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 96.0 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 197.2 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 364.7 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 197.2 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 57.1 |
Te2W (mp-22693) | <0 1 0> | <0 1 1> | 264.5 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 162.7 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 211.1 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 153.5 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 130.2 |
TePb (mp-19717) | <1 1 0> | <0 1 1> | 188.9 |
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Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.89 | 0.00 | 0.00 |
0.00 | 3.87 | 0.00 |
0.00 | 0.00 | 4.09 |
Dielectric Tensor εij (total) |
||
---|---|---|
11.91 | 0.00 | 0.00 |
0.00 | 14.47 | 0.00 |
0.00 | 0.00 | 12.92 |
Polycrystalline dielectric constant
εpoly∞
3.95
|
Polycrystalline dielectric constant
εpoly
13.10
|
Refractive Index n1.99 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mg2SiO4 (mp-7982) | 0.2883 | 0.173 | 3 |
Ca2HfO4 (mp-752413) | 0.1241 | 0.004 | 3 |
Sr2CeO4 (mp-15743) | 0.2439 | 0.000 | 3 |
Sr2PbO4 (mp-20944) | 0.2360 | 0.000 | 3 |
Ca2PbO4 (mp-21137) | 0.1824 | 0.000 | 3 |
Li10Mn5Fe3O16 (mp-765033) | 0.6667 | 0.072 | 4 |
Li5VCr3O8 (mp-765717) | 0.7286 | 0.084 | 4 |
Li5MnCr3O8 (mp-765322) | 0.7100 | 0.063 | 4 |
Li10Ti3Mn5O16 (mp-765769) | 0.6702 | 0.104 | 4 |
La4Mn(Cu3S5)2 (mp-560796) | 0.6587 | 0.003 | 4 |
Ho2S3 (mp-878) | 0.7437 | 0.000 | 2 |
Ti3N4 (mp-1080192) | 0.6864 | 0.100 | 2 |
Er2S3 (mp-2234) | 0.7375 | 0.000 | 2 |
Li10Mn3Co2Ni3O16 (mp-779223) | 0.6788 | 0.103 | 5 |
Li10Mn3Cr3(CoO8)2 (mp-780494) | 0.6948 | 0.074 | 5 |
Li10Cr3Fe3(NiO8)2 (mp-775215) | 0.7105 | 0.094 | 5 |
Li10Mn2V3Cr3O16 (mp-765364) | 0.7114 | 0.058 | 5 |
Li10Fe3Co3(NiO8)2 (mp-774318) | 0.7071 | 0.123 | 5 |
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Sn_d O |
Final Energy/Atom-6.4667 eV |
Corrected Energy-96.1521 eV
-96.1521 eV = -90.5338 eV (uncorrected energy) - 5.6183 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)