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-0.461 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. |
Density5.73 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.639 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 MauguinCmcm [63] |
Hall-C 2c 2 |
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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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) | <0 0 1> | <0 1 0> | 180.1 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 180.1 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 111.4 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 315.2 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 253.1 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 225.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 285.3 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 214.9 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 214.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 214.0 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 225.2 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 135.1 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 71.6 |
Te2W (mp-22693) | <0 0 1> | <1 1 1> | 202.2 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 270.2 |
YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 271.5 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 181.0 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 84.4 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 168.7 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 285.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 135.1 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 334.1 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 315.2 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 315.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 253.1 |
GaSe (mp-1943) | <0 0 1> | <0 1 1> | 253.1 |
BN (mp-984) | <1 0 0> | <0 1 0> | 135.1 |
BN (mp-984) | <1 1 0> | <0 1 0> | 135.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 1> | 253.1 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 214.9 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 278.4 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 285.3 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 315.2 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 315.2 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 285.3 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 270.2 |
TeO2 (mp-2125) | <0 0 1> | <0 1 1> | 253.1 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 225.2 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 142.7 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 334.1 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 278.4 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 222.8 |
GaSe (mp-1943) | <1 0 0> | <0 1 0> | 135.1 |
MgO (mp-1265) | <1 1 0> | <0 1 0> | 180.1 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 214.0 |
BN (mp-984) | <0 0 1> | <0 1 0> | 270.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 278.4 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 55.7 |
C (mp-66) | <1 0 0> | <0 1 1> | 253.1 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 167.1 |
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) |
||
---|---|---|
15.92 | -0.00 | 0.00 |
-0.00 | 9.33 | 0.00 |
0.00 | 0.00 | 28.91 |
Dielectric Tensor εij (total) |
||
---|---|---|
26.96 | -0.00 | 0.00 |
-0.00 | 14.41 | 0.00 |
0.00 | 0.00 | 59.75 |
Polycrystalline dielectric constant
εpoly∞
18.05
|
Polycrystalline dielectric constant
εpoly
33.71
|
Refractive Index n4.25 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Na2AsAu (mp-7773) | 0.3089 | 0.000 | 3 |
Na2AgAs (mp-8411) | 0.3967 | 0.000 | 3 |
K2CdPb (mp-504498) | 0.4499 | 0.000 | 3 |
Na2BiAu (mp-1078709) | 0.2868 | 0.000 | 3 |
K2SnBi (mp-31486) | 0.3964 | 0.000 | 3 |
LuAl (mp-16507) | 0.4021 | 0.000 | 2 |
TmAl (mp-16721) | 0.4070 | 0.000 | 2 |
LaAl (mp-12684) | 0.3284 | 0.000 | 2 |
DyAl (mp-433) | 0.4081 | 0.000 | 2 |
PrAl (mp-568417) | 0.3175 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Sb Au |
Final Energy/Atom-2.9733 eV |
Corrected Energy-23.7863 eV
-23.7863 eV = -23.7863 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)