Final Magnetic Moment0.999 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-2.233 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.083 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. |
Density8.56 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToW8O21 + AlWO4 + W |
Band Gap1.499 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 [2] |
Hall-P 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 300.9 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 1> | 281.5 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 300.9 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 0> | 241.1 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 168.9 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 48.2 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 180.6 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 56.3 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 308.5 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 168.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 -1> | 159.4 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 180.6 |
GaN (mp-804) | <0 0 1> | <1 0 -1> | 53.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 116.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 261.4 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 29.0 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 319.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 87.1 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 29.0 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 144.7 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 145.2 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 319.5 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 289.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 60.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 180.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 -1> | 53.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 312.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 -1> | 159.4 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 180.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 159.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 116.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 308.5 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 281.5 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 192.9 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 261.4 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 300.9 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 234.5 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 116.2 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 192.9 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 337.6 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 234.5 |
Te2W (mp-22693) | <1 0 0> | <1 1 -1> | 287.0 |
YVO4 (mp-19133) | <1 0 1> | <1 0 -1> | 265.7 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 192.9 |
TePb (mp-19717) | <1 0 0> | <1 0 -1> | 265.7 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 241.1 |
Te2Mo (mp-602) | <0 0 1> | <1 0 -1> | 265.7 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 337.6 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 337.6 |
Te2Mo (mp-602) | <1 1 0> | <1 1 -1> | 287.0 |
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 |
---|---|---|---|
Fe3OF5 (mp-779917) | 0.2117 | 0.065 | 3 |
Fe5(OF4)2 (mp-778823) | 0.2153 | 0.086 | 3 |
CoOF (mp-778833) | 0.2062 | 0.255 | 3 |
Fe3OF5 (mp-762873) | 0.1861 | 0.072 | 3 |
Fe4OF7 (mp-764745) | 0.2001 | 0.058 | 3 |
AlSb(WO4)2 (mvc-665) | 0.1596 | 0.181 | 4 |
AlV(WO4)2 (mvc-704) | 0.1607 | 0.014 | 4 |
AlRe(WO4)2 (mvc-735) | 0.1375 | 0.247 | 4 |
AlFe(WO4)2 (mvc-836) | 0.1779 | 0.069 | 4 |
TaAl(WO4)2 (mvc-640) | 0.1015 | 0.088 | 4 |
MnF2 (mp-622966) | 0.3077 | 0.009 | 2 |
ZrO2 (mp-775980) | 0.3093 | 0.051 | 2 |
SnO2 (mp-555487) | 0.2960 | 0.012 | 2 |
VO2 (mp-25145) | 0.2462 | 0.055 | 2 |
VO2 (mp-1021522) | 0.3001 | 0.033 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesW: 6.2 eV |
PseudopotentialsVASP PAW: Al W_pv O |
Final Energy/Atom-7.5277 eV |
Corrected Energy-218.0080 eV
-218.0080 eV = -180.6654 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)