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-3.822 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. |
Density7.51 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.177 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 MauguinPnma [62] |
Hall-P 2ac 2n |
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] |
---|---|---|---|---|
BN (mp-984) | <0 0 1> | <0 1 1> | 0.006 | 175.3 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 0.008 | 169.2 |
LiGaO2 (mp-5854) | <1 0 1> | <1 1 0> | 0.011 | 135.1 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 0.012 | 116.9 |
Si (mp-149) | <1 0 0> | <1 1 0> | 0.014 | 270.2 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 0.016 | 175.3 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 0.017 | 270.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 0.023 | 304.5 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 0.025 | 304.5 |
LiAlO2 (mp-3427) | <1 0 1> | <1 1 1> | 0.029 | 302.2 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 0.032 | 304.5 |
LiAlO2 (mp-3427) | <1 1 1> | <1 1 0> | 0.035 | 270.2 |
WSe2 (mp-1821) | <1 1 1> | <0 1 1> | 0.044 | 175.3 |
TbScO3 (mp-31119) | <0 0 1> | <0 1 0> | 0.050 | 95.3 |
GaSe (mp-1943) | <0 0 1> | <0 1 1> | 0.055 | 175.3 |
Mg (mp-153) | <1 1 1> | <1 1 0> | 0.066 | 270.2 |
ZrO2 (mp-2858) | <1 0 1> | <1 1 1> | 0.066 | 302.2 |
CaCO3 (mp-3953) | <0 0 1> | <0 1 1> | 0.067 | 175.3 |
MgAl2O4 (mp-3536) | <1 1 0> | <0 1 0> | 0.068 | 95.3 |
CaCO3 (mp-3953) | <1 0 0> | <0 1 1> | 0.069 | 175.3 |
GdScO3 (mp-5690) | <0 0 1> | <0 1 0> | 0.071 | 95.3 |
WSe2 (mp-1821) | <1 1 0> | <0 1 1> | 0.074 | 175.3 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 0.076 | 169.2 |
GaP (mp-2490) | <1 0 0> | <1 1 0> | 0.079 | 270.2 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 0.083 | 47.6 |
C (mp-66) | <1 1 1> | <0 1 1> | 0.084 | 175.3 |
TeO2 (mp-2125) | <1 0 1> | <0 1 1> | 0.088 | 233.7 |
WSe2 (mp-1821) | <1 0 0> | <1 1 1> | 0.092 | 151.1 |
MgAl2O4 (mp-3536) | <1 1 1> | <0 1 1> | 0.093 | 116.9 |
MgF2 (mp-1249) | <1 0 1> | <0 1 0> | 0.101 | 238.2 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 0.106 | 304.5 |
C (mp-66) | <1 1 0> | <0 1 0> | 0.108 | 142.9 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 0.109 | 58.4 |
C (mp-48) | <1 1 1> | <0 1 0> | 0.112 | 238.2 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 1 0> | 0.114 | 67.6 |
LiAlO2 (mp-3427) | <0 0 1> | <1 1 0> | 0.124 | 135.1 |
GaTe (mp-542812) | <1 0 -1> | <0 0 1> | 0.124 | 304.5 |
TeO2 (mp-2125) | <1 0 0> | <0 1 0> | 0.128 | 142.9 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 0.138 | 333.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 0.145 | 95.3 |
CaF2 (mp-2741) | <1 0 0> | <1 1 0> | 0.147 | 270.2 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 0.153 | 238.2 |
MgO (mp-1265) | <1 1 0> | <0 1 0> | 0.160 | 285.8 |
Ge (mp-32) | <1 1 0> | <0 1 0> | 0.163 | 47.6 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 0.168 | 169.2 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 0.176 | 304.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 0.179 | 33.8 |
CsI (mp-614603) | <1 0 0> | <0 0 1> | 0.179 | 304.5 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 0.182 | 270.7 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 0.197 | 335.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
272 | 85 | 109 | 0 | 0 | 0 |
85 | 288 | 96 | 0 | 0 | 0 |
109 | 96 | 271 | 0 | 0 | 0 |
0 | 0 | 0 | 88 | 0 | 0 |
0 | 0 | 0 | 0 | 94 | 0 |
0 | 0 | 0 | 0 | 0 | 93 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.5 | -0.8 | -1.5 | 0 | 0 | -0.0 |
-0.8 | 4.1 | -1.1 | 0 | 0 | 0.0 |
-1.5 | -1.1 | 4.7 | 0 | 0 | 0.0 |
0 | 0 | 0 | 11.4 | 0 | 0 |
0 | 0 | 0 | 0 | 10.7 | 0 |
-0.0 | 0.0 | 0.0 | 0 | 0 | 10.8 |
Shear Modulus GV91 GPa |
Bulk Modulus KV157 GPa |
Shear Modulus GR90 GPa |
Bulk Modulus KR157 GPa |
Shear Modulus GVRH91 GPa |
Bulk Modulus KVRH157 GPa |
Elastic Anisotropy0.03 |
Poisson's Ratio0.26 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
4.36 | 0.00 | 0.00 |
0.00 | 4.35 | 0.00 |
0.00 | 0.00 | 4.39 |
Dielectric Tensor εij (total) |
||
---|---|---|
34.75 | 0.00 | 0.00 |
0.00 | 33.59 | 0.00 |
0.00 | 0.00 | 29.66 |
Polycrystalline dielectric constant
εpoly∞
4.36
|
Polycrystalline dielectric constant
εpoly
32.66
|
Refractive Index n2.09 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
SmAlO3 (mp-7405) | 0.1516 | 0.000 | 3 |
SrRuO3 (mp-22390) | 0.0909 | 0.001 | 3 |
K3ClO (mp-572291) | 0.1231 | 0.000 | 3 |
SrRuO3 (mp-557273) | 0.0889 | 0.001 | 3 |
Sr3SiO (mp-30949) | 0.0625 | 0.000 | 3 |
Sr2LuRuO6 (mp-20687) | 0.1968 | 0.000 | 4 |
Sr2UNiO6 (mp-566457) | 0.1768 | 0.099 | 4 |
Sr2UNiO6 (mp-645657) | 0.1788 | 0.099 | 4 |
Sr2LuIrO6 (mp-22726) | 0.1744 | 0.000 | 4 |
Sr2LuIrO6 (mp-561683) | 0.1740 | 0.000 | 4 |
SrLaFeRuO6 (mp-697833) | 0.2280 | 0.021 | 5 |
CaLaFeNiO6 (mvc-8947) | 0.2066 | 0.000 | 5 |
CaLaCrFeO6 (mvc-8975) | 0.2274 | 0.028 | 5 |
CaLaMnFeO6 (mvc-16539) | 0.2043 | 0.057 | 5 |
CaLaMnFeO6 (mp-40066) | 0.2214 | 0.057 | 5 |
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv Hf_pv O |
Final Energy/Atom-8.6989 eV |
Corrected Energy-182.2213 eV
Uncorrected energy = -173.9773 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Corrected energy = -182.2213 eV
|
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)