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-3.522 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.084 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. |
Density3.33 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToY3Al5O12 + Al2O3 |
Band Gap4.124 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 MauguinC2/c [15] |
Hall-C 2yc |
Point Group2/m |
Crystal Systemmonoclinic |
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] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <0 1 0> | 228.5 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 342.8 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 109.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 273.3 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 327.9 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 285.6 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 327.9 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 164.0 |
KCl (mp-23193) | <1 1 0> | <1 0 -1> | 180.2 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 327.9 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 342.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 270.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 327.9 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 -1> | 213.4 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 327.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 164.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 164.0 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 273.3 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 273.3 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 285.6 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 164.0 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 327.9 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 273.3 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 316.3 |
TePb (mp-19717) | <1 1 0> | <1 0 -1> | 180.2 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 342.8 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 273.3 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 218.6 |
GaSe (mp-1943) | <1 0 1> | <1 0 0> | 218.6 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 -1> | 270.4 |
LiNbO3 (mp-3731) | <1 1 1> | <1 0 -1> | 270.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 273.3 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 285.6 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 285.6 |
Al (mp-134) | <1 0 0> | <1 0 0> | 164.0 |
Al (mp-134) | <1 1 0> | <1 0 0> | 164.0 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 218.6 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 171.4 |
LiGaO2 (mp-5854) | <1 0 1> | <1 1 0> | 316.3 |
CdTe (mp-406) | <1 1 0> | <1 0 -1> | 180.2 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 164.0 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 218.6 |
SiC (mp-7631) | <1 0 0> | <1 0 1> | 139.5 |
LiTaO3 (mp-3666) | <1 1 1> | <1 0 -1> | 270.4 |
MgO (mp-1265) | <1 0 0> | <1 0 -1> | 90.1 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 273.3 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 54.7 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 104.0 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 273.3 |
C (mp-66) | <1 0 0> | <0 1 0> | 285.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
166 | 50 | 47 | 0 | 11 | 0 |
50 | 43 | 14 | 0 | 4 | 0 |
47 | 14 | 174 | 0 | 43 | 0 |
0 | 0 | 0 | 24 | 0 | -8 |
11 | 4 | 43 | 0 | 38 | 0 |
0 | 0 | 0 | -8 | 0 | 60 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
9.7 | -10.7 | -1.9 | 0 | 0.7 | 0 |
-10.7 | 35.8 | 0.3 | 0 | -1.4 | 0 |
-1.9 | 0.3 | 8.5 | 0 | -9.2 | 0 |
0 | 0 | 0 | 44.2 | 0 | 5.7 |
0.7 | -1.4 | -9.2 | 0 | 36.8 | 0 |
0 | 0 | 0 | 5.7 | 0 | 17.5 |
Shear Modulus GV42 GPa |
Bulk Modulus KV67 GPa |
Shear Modulus GR27 GPa |
Bulk Modulus KR34 GPa |
Shear Modulus GVRH35 GPa |
Bulk Modulus KVRH51 GPa |
Elastic Anisotropy3.90 |
Poisson's Ratio0.22 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiFeF3 (mp-776766) | 0.6464 | 0.051 | 3 |
LiFeF3 (mp-780826) | 0.6631 | 0.059 | 3 |
YReN3 (mp-989628) | 0.7034 | 0.009 | 3 |
YWN3 (mp-989615) | 0.6811 | 0.000 | 3 |
LiMnF3 (mp-777932) | 0.6616 | 0.038 | 3 |
LiFe(GeO3)2 (mp-645305) | 0.6232 | 0.000 | 4 |
LiAl(SiO3)2 (mp-6340) | 0.6708 | 0.034 | 4 |
LiV(GeO3)2 (mp-566658) | 0.6455 | 0.000 | 4 |
LiCr(GeO3)2 (mp-25742) | 0.6576 | 0.000 | 4 |
MgCu(GeO3)2 (mvc-8039) | 0.6704 | 0.060 | 4 |
MgTi2Be3(SiO4)3 (mvc-10530) | 0.7268 | 0.201 | 5 |
Ti2Be3Zn(SiO4)3 (mvc-10526) | 0.6814 | 0.233 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Y_sv Al O |
Final Energy/Atom-7.8398 eV |
Corrected Energy-165.2240 eV
-165.2240 eV = -156.7965 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction)
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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)