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-3.729 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.120 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. |
Density6.00 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToY3TaO7 |
Band Gap3.633 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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 210.3 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 -1> | 74.1 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 317.1 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 135.9 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 168.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 294.4 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 84.1 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 226.5 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 90.6 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 42.1 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 135.9 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 278.4 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 226.5 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 232.3 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 168.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 126.2 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 286.4 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 208.9 |
GaN (mp-804) | <1 1 0> | <0 1 -1> | 148.1 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 92.9 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 181.2 |
Te2Mo (mp-602) | <0 0 1> | <1 1 -1> | 185.2 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 271.8 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 135.9 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 216.6 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 84.1 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 278.4 |
SiO2 (mp-6930) | <1 1 0> | <0 1 -1> | 148.1 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 232.3 |
BN (mp-984) | <0 0 1> | <0 1 0> | 181.2 |
BN (mp-984) | <1 0 0> | <0 0 1> | 168.2 |
BN (mp-984) | <1 0 1> | <0 1 0> | 135.9 |
BN (mp-984) | <1 1 0> | <0 0 1> | 168.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 92.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 45.3 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 168.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 278.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 278.6 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 1> | 185.8 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 222.7 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 294.4 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 226.5 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 336.5 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 135.9 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 278.4 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 226.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 222.7 |
MoS2 (mp-1434) | <0 0 1> | <0 1 1> | 139.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 126.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 45.3 |
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) |
|||||
---|---|---|---|---|---|
0.90498 | 0.44705 | -0.45455 | 0.45581 | 0.17755 | -0.59209 |
-0.12896 | -2.33482 | -0.48584 | -0.54874 | 0.00235 | 0.14114 |
0.71186 | 1.44990 | 1.38889 | -1.16299 | -0.29189 | 0.32627 |
Piezoelectric Modulus ‖eij‖max3.09982 C/m2 |
Crystallographic Direction vmax |
---|
-1.00000 |
5.00000 |
-8.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
4.50 | 0.02 | -0.02 |
0.02 | 4.61 | -0.09 |
-0.02 | -0.09 | 4.17 |
Dielectric Tensor εij (total) |
||
---|---|---|
31.19 | -1.41 | 0.75 |
-1.41 | 22.65 | -2.58 |
0.75 | -2.58 | 40.80 |
Polycrystalline dielectric constant
εpoly∞
4.43
|
Polycrystalline dielectric constant
εpoly
31.55
|
Refractive Index n2.10 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mn12O7F17 (mp-764176) | 0.6049 | 0.073 | 3 |
Ho3TaO7 (mp-676804) | 0.5271 | 0.130 | 3 |
Na2SbF5 (mp-27936) | 0.5254 | 0.000 | 3 |
VZnO2 (mvc-12579) | 0.5957 | 0.193 | 3 |
Li4Mn3OF11 (mp-766976) | 0.4999 | 0.359 | 4 |
Li4Mn3OF11 (mp-766928) | 0.5890 | 0.306 | 4 |
MgTiBiO5 (mvc-7422) | 0.5717 | 0.137 | 4 |
MgNiBiO5 (mvc-7948) | 0.5743 | 0.333 | 4 |
CaTi(GeO3)2 (mvc-8112) | 0.4934 | 0.058 | 4 |
Ti4O7 (mp-778663) | 0.6964 | 0.092 | 2 |
Cu6AgBi12PbS22 (mp-651706) | 0.7366 | 0.025 | 5 |
Ba2Mg2Tl2Sn3O10 (mvc-2769) | 0.7490 | 0.308 | 5 |
Sr2AlCu2AgO7 (mvc-296) | 0.6881 | 0.118 | 5 |
LaZnCrCuO6 (mvc-9926) | 0.7177 | 0.294 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Y_sv Ta_pv O |
Final Energy/Atom-9.2720 eV |
Corrected Energy-213.6024 eV
Uncorrected energy = -203.9844 eV
Composition-based energy adjustment (-0.687 eV/atom x 14.0 atoms) = -9.6180 eV
Corrected energy = -213.6024 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)