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-1.849 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.037 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. |
Density2.98 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSr(HO)2 + H2O |
Band Gap4.472 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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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 0 1> | 192.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 149.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 106.9 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 225.2 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 235.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 235.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 106.9 |
GaN (mp-804) | <1 0 1> | <1 -1 1> | 150.7 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 85.5 |
GaN (mp-804) | <1 1 1> | <1 0 -1> | 90.1 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 201.6 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 307.9 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 320.8 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 299.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 1> | 230.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 161.2 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 251.9 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 266.1 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 335.9 |
ZnSe (mp-1190) | <1 0 0> | <1 1 -1> | 264.6 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 138.6 |
CdS (mp-672) | <0 0 1> | <0 1 -1> | 193.2 |
CdS (mp-672) | <1 0 0> | <1 -1 0> | 235.4 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 161.2 |
LiF (mp-1138) | <1 1 1> | <0 1 -1> | 354.2 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 153.0 |
Te2W (mp-22693) | <0 1 1> | <1 -1 0> | 235.4 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 192.5 |
Te2W (mp-22693) | <1 1 0> | <0 1 -1> | 225.4 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 256.6 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 278.0 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 282.2 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 138.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 149.7 |
CeO2 (mp-20194) | <1 1 0> | <0 1 -1> | 289.8 |
GaAs (mp-2534) | <1 0 0> | <1 1 -1> | 264.6 |
GaAs (mp-2534) | <1 1 0> | <1 1 1> | 287.9 |
BaF2 (mp-1029) | <1 0 0> | <1 0 -1> | 315.3 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 138.6 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 266.1 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 201.6 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 195.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 -1> | 315.3 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 -1> | 257.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 1> | 230.3 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 282.2 |
InAs (mp-20305) | <1 0 0> | <1 0 -1> | 315.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 171.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 -1 1> | 200.9 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 201.6 |
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) |
|||||
---|---|---|---|---|---|
-0.30910 | -0.27605 | 0.00768 | -0.05620 | 0.27330 | 0.34760 |
0.49705 | 0.92387 | 0.27231 | 0.29112 | 0.10181 | 0.00769 |
-0.31689 | 0.54506 | -1.00758 | 0.09665 | -0.11528 | 0.06349 |
Piezoelectric Modulus ‖eij‖max1.24047 C/m2 |
Crystallographic Direction vmax |
---|
-1.00000 |
1.00000 |
4.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.78 | 0.02 | -0.01 |
0.02 | 2.83 | 0.06 |
-0.01 | 0.06 | 2.69 |
Dielectric Tensor εij (total) |
||
---|---|---|
10.22 | -0.58 | -0.47 |
-0.58 | 8.79 | -0.16 |
-0.47 | -0.16 | 12.30 |
Polycrystalline dielectric constant
εpoly∞
2.77
|
Polycrystalline dielectric constant
εpoly
10.43
|
Refractive Index n1.66 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ba(H9O5)2 (mp-707786) | 0.5844 | 0.611 | 3 |
SrH4O3 (mp-626727) | 0.5999 | 0.006 | 3 |
SrH4O3 (mp-626750) | 0.5774 | 0.052 | 3 |
BaH4O3 (mp-626720) | 0.6092 | 0.020 | 3 |
Ba(H2O3)2 (mp-625964) | 0.6011 | 0.047 | 3 |
BaH9IO5 (mp-766855) | 0.6558 | 0.010 | 4 |
CaH8(ClO2)2 (mp-721047) | 0.6153 | 0.018 | 4 |
ErP2H7O10 (mp-707202) | 0.6888 | 0.631 | 4 |
SrH9ClO5 (mp-541339) | 0.6180 | 0.017 | 4 |
KHSeO3 (mp-24433) | 0.6940 | 0.015 | 4 |
NaH4CNO2 (mp-632685) | 0.7019 | 0.203 | 5 |
CaMg2H24(ClO2)6 (mp-735491) | 0.6944 | 1.199 | 5 |
K6Sb2H18S8O9 (mp-695307) | 0.6169 | 0.388 | 5 |
K2ZnH12(SO7)2 (mp-604789) | 0.6701 | 0.414 | 5 |
BaH6C2S2N2O3 (mp-707729) | 0.7165 | 0.111 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv H O |
Final Energy/Atom-5.2721 eV |
Corrected Energy-88.4754 eV
Uncorrected energy = -84.3534 eV
Composition-based energy adjustment (-0.687 eV/atom x 6.0 atoms) = -4.1220 eV
Corrected energy = -88.4754 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)