Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-2.723 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density5.84 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.350 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 MauguinI41/a [88] |
HallI 4bw 1bw |
Point Group4/m |
Crystal Systemtetragonal |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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) | <1 0 0> | <0 0 1> | 142.2 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 307.4 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 67.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 170.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 312.8 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 135.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 28.4 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 256.0 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 184.5 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 199.1 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 123.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 256.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 369.7 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 256.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 184.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 256.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 184.5 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 67.7 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 312.8 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 203.2 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 271.0 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 341.3 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 184.5 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 274.5 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 227.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 227.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 61.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 85.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 256.0 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 184.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 142.2 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 142.2 |
GaSe (mp-1943) | <1 0 0> | <1 1 0> | 260.9 |
GaSe (mp-1943) | <1 0 1> | <1 1 1> | 274.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 227.5 |
BN (mp-984) | <0 0 1> | <1 0 1> | 203.2 |
BN (mp-984) | <1 0 0> | <0 0 1> | 56.9 |
BN (mp-984) | <1 1 0> | <0 0 1> | 170.6 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 227.5 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 199.1 |
Te2W (mp-22693) | <1 0 1> | <1 0 1> | 203.2 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 256.0 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 312.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 85.3 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 199.1 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 369.7 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 341.3 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 307.4 |
TeO2 (mp-2125) | <1 0 0> | <1 1 1> | 274.5 |
TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 307.4 |
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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Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.79 | 0.00 | 0.00 |
0.00 | 3.79 | 0.00 |
0.00 | 0.00 | 3.87 |
Dielectric Tensor εij (total) |
||
---|---|---|
12.73 | 0.00 | 0.00 |
0.00 | 12.74 | 0.00 |
0.00 | 0.00 | 11.15 |
Polycrystalline dielectric constant
εpoly∞
3.82
|
Polycrystalline dielectric constant
εpoly
12.21
|
Refractive Index n1.95 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
KTlCl4 (mp-27385) | 0.1455 | 0.000 | 3 |
CdMoO4 (mp-19039) | 0.0466 | 0.000 | 3 |
CaMoO4 (mp-19330) | 0.1103 | 0.000 | 3 |
EuMoO4 (mp-1095254) | 0.1633 | 0.000 | 3 |
LaNbO4 (mp-5295) | 0.1162 | 0.000 | 3 |
CaU(PO4)2 (mp-9360) | 0.5902 | 0.000 | 4 |
KEu(MoO4)2 (mp-647282) | 0.5564 | 0.316 | 4 |
CsPr(MoO4)2 (mp-649915) | 0.5774 | 0.000 | 4 |
Cr2AgBiO8 (mp-565669) | 0.3648 | 0.011 | 4 |
KEu(MoO4)2 (mp-566325) | 0.5211 | 0.000 | 4 |
TlCl2 (mp-27205) | 0.0827 | 0.000 | 2 |
TlBr2 (mp-27398) | 0.3539 | 0.000 | 2 |
InI2 (mp-29312) | 0.3817 | 0.000 | 2 |
InBr2 (mp-568108) | 0.2962 | 0.000 | 2 |
GaCl2 (mp-568848) | 0.3244 | 0.000 | 2 |
DyZr9Si9PO40 (mp-686636) | 0.6671 | 0.011 | 5 |
YZr5Si5PO24 (mp-532768) | 0.6509 | 0.014 | 5 |
KCaNd(PO4)2 (mp-676934) | 0.6178 | 0.000 | 5 |
Ca2YAs(WO6)2 (mp-562728) | 0.6586 | 0.000 | 5 |
ErZr11Si11PO48 (mp-690951) | 0.6599 | 0.008 | 5 |
Explore more synthesis descriptions for materials of composition CaWO4.
Text computed by synthesisproject.org.
Run TypeGGA+U |
Energy Cutoff700 eV |
# of K-pointsNone |
U ValuesW: 6.2 eV |
PseudopotentialsVASP PAW: Ca_sv W_pv O |
Final Energy/Atom-7.3210 eV |
Corrected Energy-102.2239 eV
Uncorrected energy = -87.8519 eV
Composition-based energy adjustment (-0.687 eV/atom x 8.0 atoms) = -5.4960 eV
Composition-based energy adjustment (-4.438 eV/atom x 2.0 atoms) = -8.8760 eV
Corrected energy = -102.2239 eV
|
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)