Final Magnetic Moment0.069 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-1.606 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.277 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. |
Density5.39 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBi2W2O9 + O2 |
Band Gap0.171 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%)
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) | <1 0 1> | <0 0 1> | 318.5 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 342.5 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 191.1 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 293.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 318.5 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 293.6 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 191.1 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 293.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 318.5 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 160.7 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 0> | 244.7 |
LaAlO3 (mp-2920) | <1 1 1> | <0 1 0> | 244.7 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 235.0 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 235.0 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 106.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 191.1 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 342.5 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 342.5 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 127.4 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 235.0 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 141.7 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 244.7 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 146.8 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 241.0 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 191.1 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 244.7 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 293.6 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 191.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 63.7 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 1> | 160.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 254.8 |
GaSe (mp-1943) | <1 0 0> | <1 0 -1> | 208.4 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 191.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 63.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 318.5 |
CdS (mp-672) | <0 0 1> | <1 1 -1> | 230.3 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 117.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 -1> | 230.3 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 318.5 |
MoS2 (mp-1434) | <1 0 1> | <0 1 0> | 195.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 318.5 |
Al (mp-134) | <1 1 0> | <0 0 1> | 254.8 |
BN (mp-984) | <1 0 0> | <0 0 1> | 191.1 |
BN (mp-984) | <1 1 0> | <0 1 0> | 342.5 |
TeO2 (mp-2125) | <0 1 0> | <1 0 1> | 141.7 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 195.7 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 244.7 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 318.5 |
CdTe (mp-406) | <1 1 0> | <0 1 0> | 244.7 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 63.7 |
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 |
---|---|---|---|
VBiO5 (mvc-11632) | 0.2663 | 0.288 | 3 |
CrPO4 (mp-540393) | 0.5233 | 0.123 | 3 |
BiTeO5 (mvc-8705) | 0.4072 | 0.275 | 3 |
BiMoO5 (mvc-9130) | 0.0589 | 0.189 | 3 |
CrBiO5 (mvc-9134) | 0.2448 | 0.129 | 3 |
FeTe(PO4)2 (mp-849683) | 0.5369 | 0.039 | 4 |
NaHSeO4 (mp-644302) | 0.4615 | 0.002 | 4 |
Li2Sn5(PO4)4 (mp-757282) | 0.5283 | 0.066 | 4 |
SrMo(PO4)2 (mvc-3000) | 0.5450 | 0.093 | 4 |
SrP2WO8 (mvc-3028) | 0.5301 | 0.107 | 4 |
Zn2Hg2H2Se2O11 (mp-759925) | 0.6729 | 0.000 | 5 |
LiMnPH2O5 (mp-780882) | 0.6541 | 0.095 | 5 |
K2CoP2WO10 (mp-645301) | 0.6723 | 0.000 | 5 |
MgNiBiP2O9 (mvc-8484) | 0.6505 | 0.132 | 5 |
ZnNiBiP2O9 (mvc-8698) | 0.6037 | 0.143 | 5 |
K3Na3TeP6(HO4)6 (mp-720804) | 0.7486 | 0.030 | 6 |
Na3CaSc3Zn(SiO3)8 (mp-720987) | 0.7355 | 0.230 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesW: 6.2 eV |
PseudopotentialsVASP PAW: Bi W_pv O |
Final Energy/Atom-6.4203 eV |
Corrected Energy-211.2170 eV
-211.2170 eV = -179.7672 eV (uncorrected energy) - 17.4040 eV (MP Advanced Correction) - 14.0458 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)