Final Magnetic Moment1.995 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-2.127 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.004 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. |
Density8.38 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToW18O49 + W8O21 |
Band Gap0.000 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 MauguinCm [8] |
HallC 2y |
Point Groupm |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 0> | <1 0 -1> | 258.2 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 339.1 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 145.3 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 339.1 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 339.1 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 242.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 193.8 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 253.4 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 242.2 |
KCl (mp-23193) | <1 1 0> | <1 0 -1> | 172.1 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 278.2 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 208.7 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 -1> | 221.3 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 193.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 258.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 258.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 339.1 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 339.1 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 86.1 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 172.1 |
GaN (mp-804) | <1 0 0> | <1 1 -1> | 221.3 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 278.2 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 96.9 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 339.1 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 258.2 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 193.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 -1> | 258.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 126.7 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 242.2 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 96.9 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 339.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 242.2 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 96.9 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 96.9 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 193.8 |
BN (mp-984) | <0 0 1> | <0 1 0> | 278.2 |
BN (mp-984) | <1 0 0> | <0 0 1> | 96.9 |
BN (mp-984) | <1 0 1> | <1 0 0> | 242.2 |
BN (mp-984) | <1 1 0> | <1 0 -1> | 172.1 |
BN (mp-984) | <1 1 1> | <1 0 0> | 339.1 |
TeO2 (mp-2125) | <0 0 1> | <1 0 -1> | 258.2 |
TeO2 (mp-2125) | <1 0 0> | <0 0 1> | 290.6 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 290.7 |
SiC (mp-7631) | <1 1 0> | <1 0 1> | 253.4 |
Al (mp-134) | <1 0 0> | <1 0 -1> | 258.2 |
Al (mp-134) | <1 1 0> | <1 0 -1> | 258.2 |
Al (mp-134) | <1 1 1> | <1 0 0> | 339.1 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 1> | 253.4 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 339.1 |
CdTe (mp-406) | <1 1 0> | <1 0 -1> | 258.2 |
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 |
---|---|---|---|
W5O12F (mp-767560) | 0.4779 | 0.066 | 3 |
Sb3O7F (mp-753495) | 0.4413 | 0.040 | 3 |
Nb3O7F (mp-753459) | 0.4623 | 0.028 | 3 |
Ta3O7F (mp-753747) | 0.4660 | 0.000 | 3 |
W3O7F (mp-765184) | 0.3703 | 0.026 | 3 |
NaZr2CuF11 (mp-559126) | 0.7073 | 0.000 | 4 |
NaZr2AgF11 (mp-561400) | 0.7106 | 0.000 | 4 |
U3O8 (mp-698) | 0.3168 | 0.003 | 2 |
W3O8 (mp-19066) | 0.1811 | 0.024 | 2 |
W3O8 (mp-715582) | 0.1536 | 0.024 | 2 |
U3O8 (mp-559906) | 0.4260 | 0.003 | 2 |
U3O8 (mp-560402) | 0.3826 | 0.012 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesW: 6.2 eV |
PseudopotentialsVASP PAW: W_pv O |
Final Energy/Atom-7.5620 eV |
Corrected Energy-203.7060 eV
-203.7060 eV = -166.3634 eV (uncorrected energy) - 26.1060 eV (MP Advanced Correction) - 11.2366 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)