Final Magnetic Moment0.499 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-1.655 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.299 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. |
Density7.81 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToW8O21 + W |
Band Gap1.609 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 218.8 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 291.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 183.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 218.8 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 183.9 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 168.8 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 183.9 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 168.8 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 183.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 245.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 218.8 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 195.3 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 218.8 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 122.7 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 218.8 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 98.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 183.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 245.5 |
BN (mp-984) | <1 0 0> | <1 1 0> | 195.3 |
BN (mp-984) | <1 1 0> | <0 0 1> | 291.8 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 196.8 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 218.8 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 122.7 |
BN (mp-984) | <0 0 1> | <1 0 1> | 245.5 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 168.8 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 72.9 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 98.4 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 218.8 |
CdTe (mp-406) | <1 1 0> | <1 0 1> | 122.7 |
Al (mp-134) | <1 0 0> | <1 0 1> | 245.5 |
Al (mp-134) | <1 1 0> | <0 1 1> | 183.9 |
Al (mp-134) | <1 1 1> | <0 0 1> | 218.8 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 98.4 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 1> | 183.9 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 218.8 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 218.8 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 98.4 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 295.1 |
GaP (mp-2490) | <1 0 0> | <0 1 1> | 183.9 |
GdScO3 (mp-5690) | <1 1 1> | <1 0 0> | 295.1 |
Mg (mp-153) | <1 1 1> | <0 1 1> | 183.9 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 218.8 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 145.9 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 218.8 |
InSb (mp-20012) | <1 1 0> | <1 0 1> | 122.7 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 218.8 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 218.8 |
SiC (mp-11714) | <1 0 1> | <0 0 1> | 291.8 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 0> | 98.4 |
NdGaO3 (mp-3196) | <0 0 1> | <0 1 1> | 183.9 |
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 |
---|---|---|---|
V3CoO8 (mp-861494) | 0.4595 | 0.177 | 3 |
V3CuO8 (mp-775644) | 0.4418 | 0.073 | 3 |
Ti6Co3O16 (mp-765900) | 0.4403 | 0.236 | 3 |
LiMo3O8 (mp-25584) | 0.4229 | 0.213 | 3 |
V3CoO8 (mp-868771) | 0.4595 | 0.177 | 3 |
MgNiAsO5 (mvc-5617) | 0.7081 | 0.138 | 4 |
MgCoAsO5 (mvc-5557) | 0.6523 | 0.182 | 4 |
Zn3Cu10(TeO6)6 (mvc-15145) | 0.6239 | 0.063 | 4 |
CrCu(PS3)2 (mp-572465) | 0.7068 | 0.059 | 4 |
TaAl(WO4)2 (mvc-781) | 0.6167 | 0.297 | 4 |
WO2 (mvc-5928) | 0.2933 | 0.287 | 2 |
TiO2 (mvc-5171) | 0.3972 | 0.171 | 2 |
VO2 (mvc-10109) | 0.3938 | 0.300 | 2 |
CrO2 (mvc-10090) | 0.2936 | 0.184 | 2 |
TiO2 (mvc-9726) | 0.3495 | 0.171 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesW: 6.2 eV |
PseudopotentialsVASP PAW: W_pv O |
Final Energy/Atom-7.3547 eV |
Corrected Energy-333.8374 eV
-333.8374 eV = -264.7704 eV (uncorrected energy) - 52.2120 eV (MP Advanced Correction) - 16.8550 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)