Final Magnetic Moment0.092 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-1.274 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.496 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. |
Density8.88 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToW8O21 + ZnO + W |
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 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%)
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) | <1 0 0> | <0 0 1> | 250.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 179.2 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 250.9 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 286.8 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 286.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 358.5 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 286.8 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 286.8 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 101.0 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 250.9 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 202.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 250.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 322.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 322.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 179.2 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 107.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 358.5 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 202.0 |
Te2W (mp-22693) | <1 0 0> | <1 1 0> | 101.0 |
Te2W (mp-22693) | <1 0 1> | <1 1 0> | 101.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 107.5 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 322.6 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 322.6 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 143.4 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 202.0 |
TePb (mp-19717) | <1 0 0> | <1 1 1> | 212.3 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 358.5 |
LiNbO3 (mp-3731) | <1 0 1> | <0 1 0> | 298.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 107.5 |
GaSe (mp-1943) | <0 0 1> | <1 1 0> | 101.0 |
BN (mp-984) | <0 0 1> | <1 1 1> | 212.3 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 250.9 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 179.2 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 143.4 |
BN (mp-984) | <1 0 0> | <1 -1 1> | 175.7 |
LiTaO3 (mp-3666) | <1 0 1> | <1 0 0> | 299.1 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 106.2 |
Al (mp-134) | <1 1 0> | <0 0 1> | 322.6 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 0> | 101.0 |
CdTe (mp-406) | <1 0 0> | <1 1 1> | 212.3 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 250.9 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 107.5 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 107.5 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 107.5 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 322.6 |
Mg (mp-153) | <1 0 1> | <0 1 0> | 298.6 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 286.8 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 250.9 |
TiO2 (mp-2657) | <1 1 0> | <1 1 1> | 212.3 |
TiO2 (mp-2657) | <1 1 1> | <1 -1 1> | 175.7 |
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 |
---|---|---|---|
Mg(WO2)2 (mvc-5978) | 0.3038 | 0.408 | 3 |
Ca(WO2)2 (mvc-6218) | 0.2674 | 0.532 | 3 |
Mg(MoO2)2 (mvc-6124) | 0.3791 | 0.200 | 3 |
Mg(WO2)2 (mvc-6372) | 0.2962 | 0.557 | 3 |
Mg(MoO2)2 (mvc-6176) | 0.3576 | 0.184 | 3 |
Li4Co3Sb5O16 (mp-770677) | 0.4282 | 0.057 | 4 |
Li4V3Sb5O16 (mp-773139) | 0.4357 | 0.106 | 4 |
Li4Fe3Sb5O16 (mp-769870) | 0.4407 | 0.046 | 4 |
Li4Co5Te3O16 (mp-781593) | 0.4704 | 0.101 | 4 |
Li4Ni3Sb5O16 (mp-774248) | 0.4144 | 0.081 | 4 |
Fe21O32 (mp-698578) | 0.7041 | 0.195 | 2 |
Mn2O3 (mp-779818) | 0.7198 | 0.079 | 2 |
Fe43O64 (mp-705779) | 0.6745 | 0.120 | 2 |
Fe2O3 (mp-705773) | 0.7037 | 0.225 | 2 |
Fe23O32 (mp-776135) | 0.6035 | 0.110 | 2 |
Li4Mn2Co3Te3O16 (mp-767658) | 0.4138 | 0.085 | 5 |
Li4V3Co3(TeO8)2 (mp-771757) | 0.4614 | 0.296 | 5 |
Li4Ti3Mn3(TeO8)2 (mp-762234) | 0.4322 | 0.058 | 5 |
Li4Mn2Fe3Te3O16 (mp-775397) | 0.4475 | 0.106 | 5 |
Li4Nb2Cr3Cu3O16 (mp-775290) | 0.4600 | 0.048 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesW: 6.2 eV |
PseudopotentialsVASP PAW: Zn W_pv O |
Final Energy/Atom-6.3395 eV |
Corrected Energy-335.3273 eV
-335.3273 eV = -266.2603 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)