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-1.199 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. |
Density7.22 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.695 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 MauguinP212121 [19] |
HallP 2ac 2ab |
Point Group222 |
Crystal Systemorthorhombic |
Topological ClassificationSM*
|
SubclassificationES†
|
Crossing TypeLine
|
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 260.7 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 291.8 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 220.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 260.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 173.8 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 325.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 260.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 318.6 |
Al (mp-134) | <1 1 0> | <0 0 1> | 202.8 |
Al (mp-134) | <1 1 1> | <1 0 0> | 281.3 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 1> | 325.8 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 260.7 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 1> | 130.3 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 1> | 325.8 |
LiGaO2 (mp-5854) | <1 0 1> | <1 1 0> | 220.9 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 1> | 195.5 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 231.7 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 187.5 |
TeO2 (mp-2125) | <0 0 1> | <1 1 1> | 228.4 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 231.7 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 231.7 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 202.8 |
TeO2 (mp-2125) | <1 1 1> | <0 0 1> | 202.8 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 202.8 |
SiC (mp-7631) | <1 0 0> | <0 1 1> | 195.5 |
LiTaO3 (mp-3666) | <1 0 0> | <1 1 0> | 220.9 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 144.8 |
MgO (mp-1265) | <1 1 0> | <0 1 1> | 130.3 |
TiO2 (mp-2657) | <0 0 1> | <1 0 1> | 196.3 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 260.7 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 231.7 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 318.6 |
C (mp-66) | <1 0 0> | <0 0 1> | 144.8 |
C (mp-66) | <1 1 0> | <0 0 1> | 202.8 |
GdScO3 (mp-5690) | <0 1 0> | <1 1 0> | 220.9 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 318.6 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 318.6 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 115.9 |
Mg (mp-153) | <1 1 0> | <0 1 1> | 260.6 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 318.6 |
PbS (mp-21276) | <1 1 0> | <0 1 1> | 260.6 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 173.8 |
InP (mp-20351) | <1 1 0> | <0 1 1> | 260.6 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 289.7 |
TbScO3 (mp-31119) | <0 1 0> | <1 1 0> | 220.9 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 318.6 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 318.6 |
Ni (mp-23) | <1 0 0> | <1 0 1> | 98.1 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 202.8 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 231.7 |
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 | -0.03800 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.11066 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.12079 |
Piezoelectric Modulus ‖eij‖max0.12079 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
0.00000 |
1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
8.91 | 0.00 | 0.00 |
0.00 | 8.94 | 0.00 |
0.00 | 0.00 | 8.21 |
Dielectric Tensor εij (total) |
||
---|---|---|
16.89 | 0.00 | 0.00 |
0.00 | 19.51 | 0.00 |
0.00 | 0.00 | 20.33 |
Polycrystalline dielectric constant
εpoly∞
8.69
|
Polycrystalline dielectric constant
εpoly
18.91
|
Refractive Index n2.95 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li4FeO4 (mp-769843) | 0.5681 | 0.080 | 3 |
Li2Fe2S3 (mp-757098) | 0.4766 | 0.249 | 3 |
HoAgSe2 (mp-12955) | 0.0368 | 0.000 | 3 |
ZnFeO2 (mvc-14542) | 0.5621 | 0.265 | 3 |
ZnFeO2 (mvc-12665) | 0.5340 | 0.265 | 3 |
Li6Mn(OF)3 (mp-767728) | 0.6307 | 0.090 | 4 |
Li5VO4F (mp-764217) | 0.6225 | 0.048 | 4 |
Li6V(OF)3 (mp-861486) | 0.6398 | 0.251 | 4 |
Li5WNO4 (mp-772397) | 0.6186 | 0.055 | 4 |
Li3Co(NiO3)2 (mp-765694) | 0.6349 | 0.056 | 4 |
Cr3N4 (mp-1014365) | 0.6208 | 0.191 | 2 |
Cr3Se4 (mp-27840) | 0.6841 | 0.005 | 2 |
Cr3S4 (mp-1077959) | 0.6904 | 0.000 | 2 |
Cr3S4 (mp-964) | 0.6950 | 0.000 | 2 |
PbS (mp-1078696) | 0.6307 | 0.083 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Er_3 Ag Se |
Final Energy/Atom-4.7967 eV |
Corrected Energy-76.7474 eV
-76.7474 eV = -76.7474 eV (uncorrected energy)
|
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)