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 OrderingAFM |
Formation Energy / Atom-2.238 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.139 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. |
Density6.39 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTa2Zn3O8 + Ta2O5 + CuO |
Band Gap0.751 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] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <0 1 0> | 162.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 289.1 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 299.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 173.5 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 244.4 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 105.6 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 105.6 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 289.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 231.3 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 289.1 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 57.8 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 173.5 |
GaSe (mp-1943) | <1 1 0> | <0 0 1> | 115.7 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 211.2 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 173.5 |
MoS2 (mp-1434) | <0 0 1> | <0 1 1> | 299.6 |
Al (mp-134) | <1 1 0> | <1 0 0> | 211.2 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 173.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 173.5 |
TeO2 (mp-2125) | <0 1 0> | <0 1 1> | 199.7 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 231.3 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 289.1 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 173.5 |
Fe3O4 (mp-19306) | <1 1 0> | <1 0 0> | 105.6 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 289.1 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 173.5 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 57.8 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 211.2 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 231.3 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 289.1 |
C (mp-66) | <1 1 0> | <0 0 1> | 289.1 |
C (mp-66) | <1 1 1> | <0 0 1> | 173.5 |
Mg (mp-153) | <1 1 1> | <0 1 1> | 299.6 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 289.1 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 57.8 |
GdScO3 (mp-5690) | <1 1 1> | <0 1 1> | 299.6 |
Mg (mp-153) | <0 0 1> | <0 1 1> | 299.6 |
Mg (mp-153) | <1 0 1> | <0 1 1> | 299.6 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 289.1 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 289.1 |
PbS (mp-21276) | <1 1 0> | <1 0 0> | 105.6 |
Ni (mp-23) | <1 0 0> | <1 1 1> | 146.8 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 105.6 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 173.5 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 173.5 |
PbSe (mp-2201) | <1 1 0> | <1 0 0> | 105.6 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 211.2 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 289.1 |
Ga2O3 (mp-886) | <1 1 0> | <1 0 0> | 211.2 |
SiC (mp-11714) | <1 0 1> | <0 0 1> | 231.3 |
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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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
V2Cu2O7 (mp-687096) | 0.6073 | 0.027 | 3 |
MnSiO3 (mp-647680) | 0.5708 | 1.255 | 3 |
Mg2V2O7 (mp-32500) | 0.6407 | 0.000 | 3 |
Mg(SbO2)2 (mvc-9831) | 0.6561 | 0.218 | 3 |
Zn2As2O7 (mp-781624) | 0.6191 | 0.013 | 3 |
MgTa2(CuO4)2 (mvc-10077) | 0.1228 | 0.139 | 4 |
Ti2Zn(CuO4)2 (mvc-10054) | 0.2356 | 0.137 | 4 |
V2Zn(CuO4)2 (mvc-10435) | 0.2329 | 0.043 | 4 |
ZnFe2(CuO4)2 (mvc-10464) | 0.2736 | 0.205 | 4 |
ZnCo2(CuO4)2 (mvc-10459) | 0.2681 | 0.154 | 4 |
LiV3Fe2CuO12 (mp-767459) | 0.6743 | 0.209 | 5 |
Li3V6Fe4(CuO12)2 (mp-774013) | 0.6819 | 0.034 | 5 |
Al2CuSi2O7F2 (mp-557084) | 0.6989 | 0.034 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ta_pv Zn Cu_pv O |
Final Energy/Atom-7.4026 eV |
Corrected Energy-407.4076 eV
-407.4076 eV = -384.9343 eV (uncorrected energy) - 22.4733 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)