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-0.953 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. |
Density4.35 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.055 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 MauguinFddd [70] |
HallF 2 2 1d |
Point Groupmmm |
Crystal Systemorthorhombic |
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] |
---|---|---|---|
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 239.4 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 141.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 319.2 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 162.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 239.4 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 239.4 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 159.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 239.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 159.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 141.1 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 141.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 162.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 159.6 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 141.1 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 239.4 |
Al (mp-134) | <1 0 0> | <0 1 1> | 162.1 |
Al (mp-134) | <1 1 0> | <0 0 1> | 159.6 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 159.6 |
TeO2 (mp-2125) | <1 0 0> | <0 1 0> | 141.1 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 79.8 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 319.2 |
C (mp-66) | <1 0 0> | <0 0 1> | 319.2 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 159.6 |
GdScO3 (mp-5690) | <1 0 0> | <0 1 0> | 141.1 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 319.2 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 319.2 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 159.6 |
TbScO3 (mp-31119) | <1 0 0> | <0 1 0> | 141.1 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 239.4 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 319.2 |
BaTiO3 (mp-5986) | <1 0 1> | <0 1 0> | 141.1 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 239.4 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 319.2 |
NdGaO3 (mp-3196) | <1 0 1> | <0 1 1> | 162.1 |
Ga2O3 (mp-886) | <0 1 0> | <0 1 0> | 141.1 |
Ga2O3 (mp-886) | <1 0 0> | <0 1 1> | 162.1 |
Ga2O3 (mp-886) | <1 1 0> | <0 1 0> | 141.1 |
Au (mp-81) | <1 0 0> | <0 0 1> | 239.4 |
Au (mp-81) | <1 1 0> | <0 0 1> | 319.2 |
Au (mp-81) | <1 1 1> | <0 0 1> | 239.4 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 159.6 |
NaCl (mp-22862) | <1 1 0> | <0 1 0> | 141.1 |
MgF2 (mp-1249) | <1 0 1> | <0 0 1> | 79.8 |
ZnO (mp-2133) | <1 1 0> | <0 0 1> | 239.4 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 239.4 |
Ge (mp-32) | <1 1 0> | <0 1 0> | 141.1 |
LiAlO2 (mp-3427) | <1 0 0> | <0 0 1> | 239.4 |
Fe2O3 (mp-24972) | <1 1 0> | <0 0 1> | 239.4 |
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) |
||
---|---|---|
4.41 | -0.00 | -0.00 |
-0.00 | 4.06 | -0.00 |
-0.00 | -0.00 | 5.70 |
Dielectric Tensor εij (total) |
||
---|---|---|
9.34 | -0.00 | -0.00 |
-0.00 | 9.99 | -0.00 |
-0.00 | -0.00 | 9.64 |
Polycrystalline dielectric constant
εpoly∞
4.72
|
Polycrystalline dielectric constant
εpoly
9.66
|
Refractive Index n2.17 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
KFeSe2 (mp-9884) | 0.1962 | 0.000 | 3 |
KFeS2 (mp-3827) | 0.3142 | 0.018 | 3 |
RbVSe2 (mp-12024) | 0.2854 | 0.000 | 3 |
RbFeSe2 (mp-7086) | 0.2689 | 0.026 | 3 |
RbFeSe2 (mp-917532) | 0.2565 | 0.026 | 3 |
K2NbCuSe4 (mp-9003) | 0.0286 | 0.000 | 4 |
K2NbCuS4 (mp-9763) | 0.1566 | 0.000 | 4 |
Rb2TaCuSe4 (mp-11924) | 0.1335 | 0.000 | 4 |
K2VCuSe4 (mp-15220) | 0.1672 | 0.000 | 4 |
Rb2NbCuSe4 (mp-15222) | 0.1338 | 0.000 | 4 |
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Ta_pv Cu_pv Se |
Final Energy/Atom-4.9732 eV |
Corrected Energy-79.5708 eV
-79.5708 eV = -79.5708 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)