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-3.493 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.002 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. |
Density5.28 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCaTaAlO5 |
Band Gap3.866 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 MauguinP21/c [14] |
Hall-P 2ybc |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <1 1 -1> | 244.0 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 209.5 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 209.5 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 112.3 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 279.3 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 228.4 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 209.5 |
GaN (mp-804) | <1 1 1> | <1 1 -1> | 244.0 |
SiO2 (mp-6930) | <1 0 0> | <1 1 -1> | 81.3 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 137.0 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 303.7 |
CdS (mp-672) | <1 1 0> | <1 0 -1> | 201.8 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 274.1 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 304.0 |
YVO4 (mp-19133) | <0 0 1> | <1 0 -1> | 269.1 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 250.3 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 279.3 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 274.1 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 279.3 |
Ag (mp-124) | <1 0 0> | <1 1 -1> | 244.0 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 224.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 69.8 |
GaSe (mp-1943) | <0 0 1> | <1 0 -1> | 201.8 |
GaSe (mp-1943) | <1 0 1> | <0 1 0> | 137.0 |
GaSe (mp-1943) | <1 1 0> | <0 0 1> | 121.5 |
AlN (mp-661) | <1 0 1> | <1 0 -1> | 269.1 |
AlN (mp-661) | <1 1 0> | <1 1 -1> | 81.3 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 228.4 |
BN (mp-984) | <0 0 1> | <1 0 -1> | 201.8 |
BN (mp-984) | <1 0 0> | <1 0 0> | 209.5 |
BN (mp-984) | <1 0 1> | <0 1 0> | 182.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 303.7 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 112.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 -1> | 244.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 243.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 228.0 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 303.7 |
MoS2 (mp-1434) | <1 1 0> | <1 1 -1> | 244.0 |
Al (mp-134) | <1 0 0> | <0 0 1> | 243.0 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 319.8 |
Al (mp-134) | <1 1 0> | <0 1 1> | 228.0 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 -1> | 81.3 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 1> | 304.0 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 0> | 228.4 |
YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 228.0 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 303.7 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 60.7 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 182.2 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 182.2 |
SiC (mp-7631) | <1 0 0> | <1 0 -1> | 134.6 |
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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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiCr3O8 (mp-699330) | 0.5330 | 0.000 | 3 |
Cr3InO8 (mp-569317) | 0.5290 | 0.104 | 3 |
VFeO4 (mp-850978) | 0.5259 | 0.078 | 3 |
CaGe2O5 (mp-554678) | 0.4013 | 0.014 | 3 |
CdGe2O5 (mp-7762) | 0.3269 | 0.013 | 3 |
CaZrGeO5 (mp-644295) | 0.3805 | 0.010 | 4 |
MgVBiO5 (mvc-10960) | 0.4834 | 0.000 | 4 |
MgBiSbO5 (mvc-8730) | 0.5279 | 0.115 | 4 |
MgMnBiO5 (mvc-9137) | 0.4801 | 0.117 | 4 |
MgCrBiO5 (mvc-9144) | 0.5169 | 0.806 | 4 |
FeO2 (mvc-11999) | 0.7260 | 0.720 | 2 |
CrO2 (mvc-11581) | 0.5698 | 0.166 | 2 |
VO2 (mp-777469) | 0.6055 | 0.038 | 2 |
VO2 (mvc-6918) | 0.5292 | 0.095 | 2 |
MoO2 (mvc-6944) | 0.5038 | 0.281 | 2 |
Na5LiFe6(SiO3)12 (mp-767564) | 0.6137 | 0.182 | 5 |
Na3MgAlSi7O18 (mp-686601) | 0.5910 | 0.053 | 5 |
Na6MgAl4Si13O36 (mp-677551) | 0.5451 | 0.042 | 5 |
LiAlPO4F (mp-41795) | 0.5493 | 0.009 | 5 |
Li3AlMo2(AsO7)2 (mp-565625) | 0.6053 | 0.015 | 5 |
Ca6Ti5AlSi6O29F (mp-693358) | 0.6223 | 0.008 | 6 |
Ca10Ta3Ti4Al3(SiO5)10 (mp-534838) | 0.6036 | 0.006 | 6 |
Ca5TaTi3Al(SiO5)5 (mp-720394) | 0.6182 | 0.000 | 6 |
Na5CaAl5Fe(SiO3)12 (mp-744927) | 0.5898 | 0.034 | 6 |
Ca5Ti3NbAl(SiO5)5 (mp-720340) | 0.6147 | 0.007 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Ta_pv Al O |
Final Energy/Atom-8.3476 eV |
Corrected Energy-281.1696 eV
-281.1696 eV = -267.1238 eV (uncorrected energy) - 14.0458 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)