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-3.765 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. |
Density9.22 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.373 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 MauguinP2/c [13] |
Hall-P 2yc |
Point Group2/m |
Crystal Systemmonoclinic |
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 346.1 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 144.2 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 300.8 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 271.9 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 120.9 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 280.3 |
CeO2 (mp-20194) | <1 0 0> | <1 1 -1> | 241.5 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 332.4 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 201.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 128.9 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 144.2 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 259.5 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 289.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 115.4 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 120.9 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 151.1 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 236.5 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 341.6 |
KCl (mp-23193) | <1 0 0> | <1 1 -1> | 289.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 86.5 |
SiO2 (mp-6930) | <1 0 0> | <1 1 -1> | 193.2 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 105.1 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 240.3 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 289.1 |
KCl (mp-23193) | <1 1 1> | <1 0 -1> | 283.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 128.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 332.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 90.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 -1> | 162.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 -1> | 324.3 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 271.9 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 259.5 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 144.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 128.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 90.6 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 128.9 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 -1> | 283.7 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 195.1 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 214.8 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 121.6 |
CdS (mp-672) | <1 1 0> | <1 0 -1> | 202.7 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 214.8 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 200.2 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 115.4 |
LiF (mp-1138) | <1 1 1> | <1 0 -1> | 283.7 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 259.5 |
Te2W (mp-22693) | <1 0 0> | <1 0 -1> | 283.7 |
YVO4 (mp-19133) | <0 0 1> | <1 0 -1> | 202.7 |
Te2W (mp-22693) | <0 0 1> | <1 1 -1> | 193.2 |
YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 312.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
273 | 56 | 132 | 0 | -4 | 0 |
56 | 171 | 118 | 0 | 52 | 0 |
132 | 118 | 275 | 0 | 7 | 0 |
0 | 0 | 0 | 63 | 0 | 28 |
-4 | 52 | 7 | 0 | 80 | 0 |
0 | 0 | 0 | 28 | 0 | 49 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.8 | -0.2 | -2.2 | 0 | 0.6 | 0 |
-0.2 | 11.0 | -4.5 | 0 | -6.8 | 0 |
-2.2 | -4.5 | 6.6 | 0 | 2.2 | 0 |
0 | 0 | 0 | 21.0 | 0 | -11.9 |
0.6 | -6.8 | 2.2 | 0 | 16.8 | 0 |
0 | 0 | 0 | -11.9 | 0 | 27.2 |
Shear Modulus GV66 GPa |
Bulk Modulus KV148 GPa |
Shear Modulus GR48 GPa |
Bulk Modulus KR116 GPa |
Shear Modulus GVRH57 GPa |
Bulk Modulus KVRH132 GPa |
Elastic Anisotropy2.13 |
Poisson's Ratio0.31 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NbInO4 (mp-9595) | 0.2077 | 0.000 | 3 |
ErNbO4 (mp-756457) | 0.1441 | 0.024 | 3 |
LuWO4 (mp-772271) | 0.2022 | 0.002 | 3 |
MnWO4 (mp-19407) | 0.2559 | 0.000 | 3 |
CdWO4 (mp-19387) | 0.2496 | 0.000 | 3 |
LiV3O5F3 (mp-764776) | 0.3979 | 0.047 | 4 |
InCu(MoO4)2 (mp-618075) | 0.2268 | 0.037 | 4 |
YV(WO4)2 (mvc-706) | 0.4048 | 0.021 | 4 |
YMn(WO4)2 (mvc-703) | 0.4044 | 0.018 | 4 |
YAg(WO4)2 (mvc-653) | 0.3364 | 0.009 | 4 |
NbO2 (mp-821) | 0.4504 | 0.003 | 2 |
MgH2 (mp-23711) | 0.4646 | 0.001 | 2 |
PbO2 (mp-20633) | 0.4310 | 0.006 | 2 |
TaO2 (mp-510) | 0.4692 | 0.060 | 2 |
TiO2 (mp-1439) | 0.3788 | 0.032 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Lu_3 Ta_pv O |
Final Energy/Atom-9.3255 eV |
Corrected Energy-117.4020 eV
Uncorrected energy = -111.9060 eV
Composition-based energy adjustment (-0.687 eV/atom x 8.0 atoms) = -5.4960 eV
Corrected energy = -117.4020 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)