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-3.338 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.014 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. |
Density8.43 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTa2O5 |
Band Gap3.101 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 |
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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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 0.000 | 303.6 |
ZnO (mp-2133) | <1 0 1> | <0 0 1> | 0.001 | 297.1 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 0.008 | 138.0 |
Al (mp-134) | <1 1 1> | <1 0 -1> | 0.011 | 254.1 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 -1> | 0.017 | 254.1 |
C (mp-48) | <0 0 1> | <1 0 -1> | 0.021 | 63.5 |
SrTiO3 (mp-4651) | <1 0 0> | <1 0 0> | 0.021 | 220.8 |
ZnO (mp-2133) | <0 0 1> | <1 0 -1> | 0.023 | 254.1 |
Mg (mp-153) | <1 0 0> | <1 1 -1> | 0.032 | 284.9 |
ZrO2 (mp-2858) | <1 1 1> | <0 1 1> | 0.034 | 102.5 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 0.046 | 222.8 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 0.050 | 138.0 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 0.065 | 110.4 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 0.072 | 358.8 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 0> | 0.078 | 220.8 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 0.085 | 222.8 |
C (mp-48) | <1 0 0> | <1 0 -1> | 0.085 | 190.6 |
PbS (mp-21276) | <1 1 1> | <1 0 0> | 0.086 | 248.4 |
ZnO (mp-2133) | <1 1 1> | <1 0 0> | 0.087 | 220.8 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.094 | 74.3 |
ZrO2 (mp-2858) | <1 1 -1> | <1 0 0> | 0.100 | 138.0 |
SiC (mp-11714) | <1 0 1> | <1 0 0> | 0.103 | 193.2 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 -1> | 0.106 | 190.6 |
Au (mp-81) | <1 1 1> | <1 0 0> | 0.110 | 358.8 |
InP (mp-20351) | <1 1 1> | <1 0 0> | 0.121 | 248.4 |
WSe2 (mp-1821) | <1 0 0> | <0 0 1> | 0.124 | 148.6 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 0.126 | 227.4 |
C (mp-48) | <1 0 1> | <1 0 0> | 0.127 | 303.6 |
NdGaO3 (mp-3196) | <0 0 1> | <1 1 0> | 0.127 | 151.6 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 0.130 | 222.8 |
Cu (mp-30) | <1 1 1> | <1 0 0> | 0.137 | 358.8 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 0.146 | 222.8 |
TiO2 (mp-2657) | <1 0 0> | <0 1 1> | 0.147 | 205.0 |
LiTaO3 (mp-3666) | <1 0 1> | <1 1 1> | 0.147 | 232.4 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 0> | 0.149 | 220.8 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 0.149 | 222.8 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 0> | 0.149 | 303.2 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 0.149 | 55.2 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 0.160 | 222.8 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 0.162 | 220.8 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 0.177 | 358.8 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.177 | 193.2 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 0.179 | 193.2 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 0.183 | 211.8 |
LiNbO3 (mp-3731) | <1 0 1> | <1 1 1> | 0.186 | 232.4 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.203 | 193.2 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 0.208 | 193.2 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 0.210 | 248.4 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 0.216 | 193.2 |
WS2 (mp-224) | <0 0 1> | <1 0 0> | 0.216 | 193.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
272 | 77 | 86 | 0 | -39 | 0 |
77 | 208 | 98 | 0 | -22 | 0 |
86 | 98 | 228 | 0 | -25 | 0 |
0 | 0 | 0 | 120 | 0 | -7 |
-39 | -22 | -25 | 0 | 55 | 0 |
0 | 0 | 0 | -7 | 0 | 55 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.6 | -0.9 | -1.1 | 0 | 2.4 | 0 |
-0.9 | 6.3 | -2.3 | 0 | 0.9 | 0 |
-1.1 | -2.3 | 5.9 | 0 | 0.9 | 0 |
0 | 0 | 0 | 8.4 | 0 | 1 |
2.4 | 0.9 | 0.9 | 0 | 20.5 | 0 |
0 | 0 | 0 | 1 | 0 | 18.5 |
Shear Modulus GV76 GPa |
Bulk Modulus KV137 GPa |
Shear Modulus GR66 GPa |
Bulk Modulus KR121 GPa |
Shear Modulus GVRH71 GPa |
Bulk Modulus KVRH129 GPa |
Elastic Anisotropy0.85 |
Poisson's Ratio0.27 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
5.54 | -0.00 | -0.49 |
-0.00 | 5.42 | 0.00 |
-0.49 | 0.00 | 5.92 |
Dielectric Tensor εij (total) |
||
---|---|---|
31.85 | -0.00 | -13.67 |
-0.00 | 29.91 | 0.00 |
-13.67 | 0.00 | 39.50 |
Polycrystalline dielectric constant
εpoly∞
5.63
|
Polycrystalline dielectric constant
εpoly
33.75
|
Refractive Index n2.37 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Nb4VO12 (mp-767656) | 0.4429 | 0.051 | 3 |
Nb2O3F2 (mp-753532) | 0.4500 | 0.024 | 3 |
V2OF4 (mp-764356) | 0.2969 | 0.188 | 3 |
NbAsO4 (mp-770219) | 0.4560 | 0.038 | 3 |
Ta2SnO6 (mp-556489) | 0.4339 | 0.000 | 3 |
AlCu(WO4)2 (mvc-585) | 0.5067 | 0.131 | 4 |
AlAg(WO4)2 (mvc-591) | 0.4745 | 0.186 | 4 |
AlNi(WO4)2 (mvc-613) | 0.5069 | 0.231 | 4 |
LiV4O5F7 (mp-849984) | 0.5322 | 0.040 | 4 |
LiV4O5F7 (mp-782707) | 0.5424 | 0.094 | 4 |
Nb2O5 (mp-604) | 0.3306 | 0.017 | 2 |
V2O5 (mp-542844) | 0.4775 | 0.061 | 2 |
Bi3O7 (mvc-9064) | 0.6203 | 0.141 | 2 |
Sb2O5 (mp-1705) | 0.5675 | 0.000 | 2 |
Sb3O7 (mvc-9074) | 0.6143 | 0.112 | 2 |
RbNiW(OF)3 (mp-694996) | 0.6728 | 0.079 | 5 |
TiNbTl(O2F)2 (mp-677378) | 0.6457 | 0.039 | 5 |
TiTlWO5F (mp-690560) | 0.6613 | 0.000 | 5 |
LiSbTe2WO12 (mp-769943) | 0.6936 | 0.039 | 5 |
LiVTe(WO6)2 (mp-765616) | 0.6807 | 0.048 | 5 |
Explore more synthesis descriptions for materials of composition Ta2O5.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ta_pv O |
Final Energy/Atom-9.7585 eV |
Corrected Energy-143.6419 eV
-143.6419 eV = -136.6190 eV (uncorrected energy) - 7.0229 eV (MP Anion Correction)
|
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)