Final Magnetic Moment0.009 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-2.106 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.024 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. |
Density8.42 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 MauguinCmmm [65] |
Hall-C 2 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
KP(HO2)2 (mp-23959) | <1 0 1> | <0 0 1> | 138.9 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 161.5 |
BN (mp-984) | <1 1 0> | <0 1 0> | 100.3 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 0 1> | 161.5 |
ZnTe (mp-2176) | <1 1 0> | <1 0 1> | 161.5 |
C (mp-48) | <0 0 1> | <0 1 1> | 73.9 |
BN (mp-984) | <1 0 0> | <1 1 0> | 96.5 |
Ga2O3 (mp-886) | <1 0 -1> | <1 1 0> | 192.9 |
C (mp-66) | <1 1 0> | <1 0 1> | 161.5 |
GdScO3 (mp-5690) | <1 0 1> | <1 1 1> | 169.2 |
SiC (mp-8062) | <1 1 0> | <1 0 1> | 80.8 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 326.1 |
ZnO (mp-2133) | <1 1 1> | <1 1 1> | 253.7 |
Si (mp-149) | <1 0 0> | <0 1 0> | 150.5 |
Ni (mp-23) | <1 1 1> | <0 1 1> | 147.7 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 275.9 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 150.5 |
TbScO3 (mp-31119) | <1 0 1> | <1 1 1> | 169.2 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 250.8 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 69.5 |
CdSe (mp-2691) | <1 1 0> | <1 0 1> | 161.5 |
Au (mp-81) | <1 0 0> | <0 1 0> | 275.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 169.2 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 206.0 |
YAlO3 (mp-3792) | <1 0 0> | <1 0 1> | 80.8 |
GaP (mp-2490) | <1 0 0> | <0 1 0> | 150.5 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 161.5 |
GaSb (mp-1156) | <1 1 0> | <1 0 1> | 161.5 |
BaTiO3 (mp-5986) | <0 0 1> | <1 1 1> | 253.7 |
TeO2 (mp-2125) | <0 0 1> | <1 1 1> | 253.7 |
KP(HO2)2 (mp-23959) | <1 1 0> | <0 0 1> | 138.9 |
Mg (mp-153) | <1 1 0> | <0 1 0> | 175.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 221.6 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 175.6 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 250.8 |
ZrO2 (mp-2858) | <0 0 1> | <0 1 0> | 250.8 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 100.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 225.7 |
CaCO3 (mp-3953) | <0 0 1> | <1 0 0> | 329.6 |
TiO2 (mp-390) | <1 1 0> | <1 0 0> | 206.0 |
C (mp-66) | <1 1 1> | <1 0 0> | 329.6 |
CaF2 (mp-2741) | <1 0 0> | <0 1 0> | 150.5 |
PbSe (mp-2201) | <1 1 0> | <1 0 1> | 161.5 |
WSe2 (mp-1821) | <1 0 1> | <1 0 0> | 206.0 |
GaSe (mp-1943) | <1 0 1> | <0 1 0> | 275.9 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 329.6 |
PbS (mp-21276) | <1 1 1> | <1 1 1> | 253.7 |
NdGaO3 (mp-3196) | <1 1 0> | <0 1 0> | 301.0 |
Al2O3 (mp-1143) | <0 0 1> | <1 1 0> | 241.2 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 1> | 242.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
391 | 171 | 22 | 0 | 0 | 0 |
171 | 523 | 23 | 0 | 0 | 0 |
22 | 23 | 707 | 0 | 0 | 0 |
0 | 0 | 0 | 75 | 0 | 0 |
0 | 0 | 0 | 0 | 59 | 0 |
0 | 0 | 0 | 0 | 0 | 138 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.0 | -1.0 | -0.1 | 0 | 0 | -0.0 |
-1.0 | 2.2 | -0.0 | 0 | 0 | -0.0 |
-0.1 | -0.0 | 1.4 | 0 | 0 | 0.0 |
0 | 0 | 0 | 13.4 | -0.0 | 0 |
0 | 0 | 0 | -0.0 | 16.9 | 0 |
-0.0 | -0.0 | 0.0 | 0 | 0 | 7.2 |
Shear Modulus GV148 GPa |
Bulk Modulus KV228 GPa |
Shear Modulus GR105 GPa |
Bulk Modulus KR223 GPa |
Shear Modulus GVRH126 GPa |
Bulk Modulus KVRH226 GPa |
Elastic Anisotropy2.10 |
Poisson's Ratio0.26 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
W5O12F (mp-767560) | 0.5246 | 0.066 | 3 |
Sb3O7F (mp-753495) | 0.4248 | 0.040 | 3 |
Nb3O7F (mp-753459) | 0.4610 | 0.028 | 3 |
Ta3O7F (mp-753747) | 0.4637 | 0.000 | 3 |
W3O7F (mp-765184) | 0.3347 | 0.026 | 3 |
U3O8 (mp-698) | 0.2565 | 0.003 | 2 |
W3O8 (mp-715557) | 0.1811 | 0.004 | 2 |
W3O8 (mp-715582) | 0.0964 | 0.024 | 2 |
U3O8 (mp-559906) | 0.4380 | 0.003 | 2 |
U3O8 (mp-560402) | 0.4040 | 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-7.5413 eV |
Corrected Energy-101.6256 eV
-101.6256 eV = -82.9543 eV (uncorrected energy) - 13.0530 eV (MP Advanced Correction) - 5.6183 eV (MP Anion Correction)
|
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)