Final Magnetic Moment0.007 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-1.458 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.155 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. |
Density7.23 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBi4O7 + ZnO |
Band Gap0.249 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 266.7 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 247.5 |
AlN (mp-661) | <1 0 0> | <0 1 -1> | 145.4 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 154.7 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 309.4 |
AlN (mp-661) | <1 1 1> | <1 -1 1> | 231.4 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 278.5 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 278.5 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 134.7 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 240.0 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 240.0 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 278.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 320.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 -1 1> | 231.4 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 320.0 |
InAs (mp-20305) | <1 1 0> | <1 1 -1> | 159.8 |
InAs (mp-20305) | <1 1 1> | <0 1 -1> | 327.2 |
CeO2 (mp-20194) | <1 0 0> | <1 -1 1> | 231.4 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 209.8 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 293.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 -1> | 254.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 247.5 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 89.8 |
CdS (mp-672) | <1 1 0> | <0 1 -1> | 363.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 240.0 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 216.6 |
GaN (mp-804) | <1 1 0> | <1 -1 1> | 231.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 186.7 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 240.0 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 309.4 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 278.5 |
Te2W (mp-22693) | <0 1 0> | <0 1 1> | 269.4 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 320.0 |
TePb (mp-19717) | <1 0 0> | <1 -1 -1> | 291.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 240.0 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 213.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 293.4 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 154.7 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 278.5 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 278.5 |
Te2Mo (mp-602) | <1 1 1> | <1 0 -1> | 279.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 293.4 |
Ag (mp-124) | <1 1 1> | <0 1 -1> | 218.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 293.4 |
GaSe (mp-1943) | <1 1 0> | <0 1 1> | 224.5 |
BN (mp-984) | <0 0 1> | <0 1 0> | 154.7 |
BN (mp-984) | <1 0 0> | <1 -1 1> | 77.1 |
CdS (mp-672) | <0 0 1> | <1 1 -1> | 319.7 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 160.0 |
CdS (mp-672) | <1 1 1> | <1 -1 1> | 154.3 |
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 |
---|---|---|---|
Na4CuO3 (mp-754399) | 0.5166 | 0.039 | 3 |
Li3Cu2F8 (mp-761910) | 0.4624 | 0.028 | 3 |
Na4CoO3 (mp-18762) | 0.5169 | 0.000 | 3 |
Ca(SnO2)4 (mvc-10708) | 0.4930 | 0.154 | 3 |
Na4CoO3 (mp-561627) | 0.5058 | 0.000 | 3 |
Mn2Nb4Zn3O16 (mvc-13332) | 0.5278 | 0.052 | 4 |
LiV6O7F5 (mp-849986) | 0.4973 | 0.090 | 4 |
LiV6O7F5 (mp-777083) | 0.5475 | 0.092 | 4 |
LiV6O7F5 (mp-776884) | 0.5202 | 0.100 | 4 |
LiTi2V3O10 (mp-768019) | 0.5116 | 0.073 | 4 |
V5O9 (mp-714932) | 0.5972 | 0.017 | 2 |
V5O9 (mp-558587) | 0.5897 | 0.007 | 2 |
V7O13 (mp-623373) | 0.6154 | 0.017 | 2 |
V7O13 (mp-715598) | 0.5784 | 0.020 | 2 |
V5O9 (mp-704305) | 0.5940 | 0.007 | 2 |
Li4FeTe(WO6)2 (mp-771716) | 0.6386 | 0.070 | 5 |
Li4MnNb2WO12 (mp-771475) | 0.6530 | 0.047 | 5 |
Li4FeTe2WO12 (mp-775176) | 0.6774 | 0.073 | 5 |
Li4VCr(WO6)2 (mp-761696) | 0.6835 | 0.050 | 5 |
Li4VFe(WO6)2 (mp-761519) | 0.6592 | 0.070 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zn Bi O |
Final Energy/Atom-5.3644 eV |
Corrected Energy-75.3557 eV
-75.3557 eV = -69.7374 eV (uncorrected energy) - 5.6183 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)