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-1.547 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. |
Density4.89 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.071 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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 0.000 | 277.9 |
CsI (mp-614603) | <1 1 0> | <1 0 1> | 0.003 | 173.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.004 | 69.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.004 | 277.9 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 0.006 | 277.9 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 0.007 | 165.1 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 0.007 | 165.8 |
Cu (mp-30) | <1 1 0> | <0 1 1> | 0.008 | 165.8 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 0.009 | 208.4 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 0.009 | 158.8 |
Si (mp-149) | <1 1 1> | <0 0 1> | 0.009 | 208.4 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 0.011 | 208.4 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 0.011 | 173.3 |
SrTiO3 (mp-4651) | <1 0 0> | <1 0 1> | 0.012 | 173.3 |
Si (mp-149) | <1 1 0> | <0 0 1> | 0.012 | 208.4 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 0.012 | 316.4 |
InSb (mp-20012) | <1 1 0> | <0 1 1> | 0.014 | 248.6 |
MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 0.015 | 208.4 |
CaF2 (mp-2741) | <1 1 0> | <1 0 1> | 0.016 | 173.3 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 0.016 | 277.9 |
Mg (mp-153) | <1 1 0> | <1 0 1> | 0.017 | 173.3 |
CdTe (mp-406) | <1 1 0> | <0 1 1> | 0.017 | 248.6 |
LiAlO2 (mp-3427) | <1 1 1> | <0 1 0> | 0.018 | 271.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 0.019 | 248.6 |
YVO4 (mp-19133) | <1 1 1> | <1 1 0> | 0.019 | 165.1 |
SiC (mp-11714) | <1 1 0> | <1 0 0> | 0.022 | 158.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.022 | 277.9 |
Au (mp-81) | <1 1 1> | <0 0 1> | 0.023 | 277.9 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 1> | 0.026 | 173.3 |
GaP (mp-2490) | <1 1 0> | <1 0 1> | 0.027 | 173.3 |
Al (mp-134) | <1 1 0> | <0 1 1> | 0.034 | 248.6 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 0.044 | 277.9 |
ZnO (mp-2133) | <1 1 1> | <0 1 0> | 0.044 | 316.4 |
PbSe (mp-2201) | <1 1 0> | <0 1 1> | 0.047 | 165.8 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 0.047 | 277.9 |
SiC (mp-11714) | <1 1 1> | <0 1 0> | 0.053 | 271.2 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 0.058 | 135.6 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 1> | 0.060 | 248.6 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 0.060 | 208.4 |
GaSb (mp-1156) | <1 1 0> | <0 1 1> | 0.061 | 165.8 |
MgF2 (mp-1249) | <1 1 1> | <0 1 1> | 0.068 | 248.6 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 0.069 | 165.1 |
PbSe (mp-2201) | <1 0 0> | <0 1 0> | 0.071 | 271.2 |
GaSb (mp-1156) | <1 0 0> | <0 1 0> | 0.071 | 271.2 |
CdSe (mp-2691) | <1 1 0> | <0 1 1> | 0.073 | 165.8 |
CdSe (mp-2691) | <1 0 0> | <0 1 0> | 0.074 | 271.2 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 0.078 | 165.1 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 1> | 0.078 | 173.3 |
CaF2 (mp-2741) | <1 1 1> | <0 0 1> | 0.082 | 208.4 |
Cu (mp-30) | <1 0 0> | <0 1 0> | 0.090 | 316.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
36 | 1 | 13 | 0 | 0 | 0 |
1 | 2 | 1 | 0 | 0 | 0 |
13 | 1 | 37 | 0 | 0 | 0 |
0 | 0 | 0 | 1 | 0 | 0 |
0 | 0 | 0 | 0 | 13 | 0 |
0 | 0 | 0 | 0 | 0 | 0 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
32 | -14.5 | -10.6 | 0 | 0 | 0 |
-14.5 | 654 | -11.9 | 0 | 0 | 0 |
-10.6 | -11.9 | 31.4 | 0 | 0 | 0 |
0 | 0 | 0 | 1770 | 0 | 0 |
0 | 0 | 0 | 0 | 78.8 | 0 |
0 | 0 | 0 | 0 | 0 | 4580.3 |
Shear Modulus GV7 GPa |
Bulk Modulus KV11 GPa |
Shear Modulus GR1 GPa |
Bulk Modulus KR2 GPa |
Shear Modulus GVRH4 GPa |
Bulk Modulus KVRH6 GPa |
Elastic Anisotropy50.85 |
Poisson's Ratio0.26 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
5.22 | 0.00 | 0.00 |
0.00 | 3.32 | 0.00 |
0.00 | 0.00 | 5.09 |
Dielectric Tensor εij (total) |
||
---|---|---|
11.16 | 0.00 | 0.00 |
0.00 | 3.74 | 0.00 |
0.00 | 0.00 | 11.14 |
Polycrystalline dielectric constant
εpoly∞
4.55
|
Polycrystalline dielectric constant
εpoly
8.68
|
Refractive Index n2.13 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CaThBr6 (mp-29015) | 0.5156 | 0.053 | 3 |
SrThBr6 (mp-29016) | 0.5691 | 0.045 | 3 |
BaThBr6 (mp-570615) | 0.5417 | 0.061 | 3 |
CeI3 (mp-1025426) | 0.1393 | 0.000 | 2 |
NpI3 (mp-504781) | 0.1609 | 0.000 | 2 |
PuBr3 (mp-27974) | 0.1701 | 0.000 | 2 |
NdBr3 (mp-27975) | 0.1306 | 0.000 | 2 |
SmBr3 (mp-27976) | 0.1093 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: La I |
Final Energy/Atom-3.9237 eV |
Corrected Energy-31.3899 eV
-31.3899 eV = -31.3899 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)