Final Magnetic Moment0.001 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-1.790 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.576 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. |
Density7.52 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMgWO4 + Ba2MgWO6 + W + Tl |
Band Gap0.074 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> | 265.2 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 248.6 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 248.6 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 165.7 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 215.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 149.2 |
GaAs (mp-2534) | <1 0 0> | <1 1 -1> | 229.7 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 165.7 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 165.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 132.6 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 233.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 281.7 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 265.2 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 239.2 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 281.7 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 314.9 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 314.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 132.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 165.7 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 314.9 |
GaAs (mp-2534) | <1 1 0> | <1 1 -1> | 229.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 348.0 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 298.3 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 281.7 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 82.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 215.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 132.6 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 165.7 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 222.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 111.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 1> | 310.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 149.2 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 165.7 |
ZnSe (mp-1190) | <1 0 0> | <1 1 -1> | 229.7 |
ZnSe (mp-1190) | <1 1 0> | <1 1 -1> | 229.7 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 165.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 16.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 116.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 111.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 149.2 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 82.9 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 248.6 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 314.9 |
CdS (mp-672) | <1 1 1> | <0 1 1> | 155.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 16.6 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 116.0 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 215.4 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 281.7 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 265.2 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 281.7 |
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 |
---|---|---|---|
YWN3 (mp-989645) | 0.6703 | 0.015 | 3 |
Na2V3O7 (mp-567133) | 0.6733 | 0.000 | 3 |
LiMnF3 (mp-763362) | 0.7280 | 0.078 | 3 |
Na2V3O7 (mp-555416) | 0.6641 | 0.003 | 3 |
Na4CoO4 (mp-561887) | 0.6982 | 0.015 | 3 |
Li2VO3F (mp-764212) | 0.6951 | 0.086 | 4 |
Li3VO3F2 (mp-764231) | 0.6645 | 0.112 | 4 |
Li2VO3F (mp-764196) | 0.7159 | 0.091 | 4 |
Na5WNO4 (mp-566240) | 0.7109 | 0.053 | 4 |
Na5MoNO4 (mp-565866) | 0.6376 | 0.002 | 4 |
Ba2Mg2Ti3Tl2O10 (mvc-2678) | 0.4207 | 0.423 | 5 |
Ba2Mg2Tl2Sn3O10 (mvc-2769) | 0.6659 | 0.308 | 5 |
Ba2Ti3Tl2Zn2O10 (mvc-2821) | 0.5939 | 0.422 | 5 |
Ba2Mg2Tl2Cr3O10 (mvc-3041) | 0.6896 | 0.302 | 5 |
Ba2Tl2Zn2Cr3O10 (mvc-3164) | 0.7033 | 0.271 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesW: 6.2 eV |
PseudopotentialsVASP PAW: Ba_sv Mg_pv Tl_d W_pv O |
Final Energy/Atom-6.0022 eV |
Corrected Energy-134.1179 eV
-134.1179 eV = -114.0420 eV (uncorrected energy) - 13.0530 eV (MP Advanced Correction) - 7.0229 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)