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-3.345 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.006 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. |
Density7.37 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTa2O5 |
Band Gap2.418 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 MauguinPmmn [59] |
HallP 2 2ab 1ab |
Point Groupmmm |
Crystal Systemorthorhombic |
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 0.011 | 288.3 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 0.012 | 144.1 |
Si (mp-149) | <1 1 0> | <0 1 1> | 0.024 | 211.7 |
C (mp-48) | <1 0 0> | <0 1 1> | 0.025 | 211.7 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 0.025 | 211.7 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 0.030 | 61.1 |
C (mp-66) | <1 1 0> | <0 0 1> | 0.044 | 290.0 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 0.046 | 144.1 |
LiTaO3 (mp-3666) | <0 0 1> | <0 1 1> | 0.054 | 211.7 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 0.055 | 137.4 |
Au (mp-81) | <1 1 1> | <0 1 1> | 0.064 | 211.7 |
KCl (mp-23193) | <1 1 1> | <0 1 1> | 0.076 | 211.7 |
NdGaO3 (mp-3196) | <0 1 0> | <0 1 1> | 0.078 | 211.7 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 0.081 | 290.0 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 1> | 0.081 | 211.7 |
CdWO4 (mp-19387) | <1 1 1> | <0 0 1> | 0.083 | 259.5 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 0.083 | 198.4 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 0.084 | 259.5 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 0.084 | 76.3 |
BN (mp-984) | <1 1 0> | <0 1 0> | 0.087 | 101.3 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 0.088 | 76.3 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.090 | 167.9 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.090 | 167.9 |
MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 0.090 | 290.0 |
CaF2 (mp-2741) | <1 0 0> | <0 0 1> | 0.093 | 30.5 |
Al2O3 (mp-1143) | <1 1 0> | <1 1 0> | 0.097 | 216.2 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 0.101 | 137.4 |
TbScO3 (mp-31119) | <0 1 1> | <1 1 0> | 0.108 | 216.2 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 0.108 | 290.0 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 0.109 | 76.3 |
Al2O3 (mp-1143) | <1 0 0> | <0 1 0> | 0.116 | 253.4 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.128 | 167.9 |
Ag (mp-124) | <1 1 1> | <0 1 1> | 0.128 | 211.7 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 0.128 | 30.5 |
CsI (mp-614603) | <1 1 0> | <0 1 1> | 0.131 | 264.6 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.141 | 61.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 0.145 | 137.4 |
CaCO3 (mp-3953) | <1 1 0> | <0 0 1> | 0.147 | 152.6 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 0.158 | 144.1 |
SrTiO3 (mp-4651) | <1 0 1> | <1 1 0> | 0.161 | 216.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 0.162 | 216.2 |
GdScO3 (mp-5690) | <0 1 1> | <1 1 0> | 0.181 | 216.2 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 0.188 | 167.9 |
TeO2 (mp-2125) | <0 0 1> | <1 1 0> | 0.190 | 288.3 |
GaP (mp-2490) | <1 1 0> | <0 1 1> | 0.206 | 211.7 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 0.211 | 76.3 |
BN (mp-984) | <1 0 1> | <0 0 1> | 0.211 | 198.4 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 0.213 | 167.9 |
CsI (mp-614603) | <1 0 0> | <0 0 1> | 0.214 | 61.1 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 0.225 | 72.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
370 | 101 | 79 | 0 | 0 | 0 |
101 | 343 | 188 | 0 | 0 | 0 |
79 | 188 | 349 | 0 | 0 | 0 |
0 | 0 | 0 | 20 | 0 | 0 |
0 | 0 | 0 | 0 | 61 | 0 |
0 | 0 | 0 | 0 | 0 | 57 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3 | -0.7 | -0.3 | 0 | 0 | 0 |
-0.7 | 4.3 | -2.2 | 0 | 0 | 0 |
-0.3 | -2.2 | 4.1 | 0 | 0 | 0 |
0 | 0 | 0 | 50.9 | 0 | 0 |
0 | 0 | 0 | 0 | 16.4 | 0 |
0 | 0 | 0 | 0 | 0 | 17.4 |
Shear Modulus GV74 GPa |
Bulk Modulus KV200 GPa |
Shear Modulus GR48 GPa |
Bulk Modulus KR198 GPa |
Shear Modulus GVRH61 GPa |
Bulk Modulus KVRH199 GPa |
Elastic Anisotropy2.70 |
Poisson's Ratio0.36 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MgMnF5 (mvc-3737) | 0.6443 | 0.269 | 3 |
MgBiF5 (mvc-3430) | 0.5861 | 0.075 | 3 |
MgSnF5 (mvc-3429) | 0.5618 | 0.171 | 3 |
Nb3O7F (mp-760188) | 0.5928 | 0.008 | 3 |
Nb3O7F (mp-760401) | 0.6479 | 0.063 | 3 |
NiC2(SN)2 (mp-8129) | 0.7142 | 0.225 | 4 |
LaCrSnO6 (mvc-10024) | 0.7498 | 0.268 | 4 |
LaCrFeO6 (mvc-9006) | 0.7276 | 0.242 | 4 |
AlCu(WO4)2 (mvc-585) | 0.7032 | 0.131 | 4 |
W2O5 (mvc-4845) | 0.4533 | 0.212 | 2 |
Sb2O5 (mvc-4486) | 0.4098 | 0.086 | 2 |
Bi2O5 (mvc-4554) | 0.5805 | 0.227 | 2 |
W3O7 (mvc-9357) | 0.5978 | 0.072 | 2 |
Nb2O5 (mp-1595) | 0.5036 | 0.008 | 2 |
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-9.7659 eV |
Corrected Energy-143.7460 eV
-143.7460 eV = -136.7231 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)