Final Magnetic Moment2.004 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-2.771 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.034 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. |
Density5.67 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCa3WO6 + CrWO4 + Cr2O3 + W |
Band Gap1.610 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 79.5 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 132.5 |
LaAlO3 (mp-2920) | <0 0 1> | <1 -1 0> | 26.7 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 212.1 |
AlN (mp-661) | <1 0 0> | <1 -1 1> | 172.1 |
AlN (mp-661) | <1 0 1> | <1 -1 1> | 86.0 |
AlN (mp-661) | <1 1 0> | <1 -1 1> | 86.0 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 202.1 |
CeO2 (mp-20194) | <1 0 0> | <1 -1 -1> | 31.3 |
CeO2 (mp-20194) | <1 1 0> | <1 -1 1> | 43.0 |
AlN (mp-661) | <0 0 1> | <1 -1 0> | 240.1 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 152.6 |
GaAs (mp-2534) | <1 1 0> | <1 -1 -1> | 93.9 |
GaAs (mp-2534) | <1 1 1> | <1 -1 0> | 240.1 |
GaAs (mp-2534) | <1 0 0> | <1 1 -1> | 130.0 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 152.6 |
BaF2 (mp-1029) | <1 1 0> | <1 -1 1> | 172.1 |
GaN (mp-804) | <0 0 1> | <1 -1 0> | 26.7 |
GaN (mp-804) | <1 1 0> | <1 -1 1> | 86.0 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 212.1 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 183.1 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 252.6 |
SiO2 (mp-6930) | <1 1 0> | <1 -1 -1> | 250.3 |
SiO2 (mp-6930) | <0 0 1> | <1 -1 0> | 186.8 |
SiO2 (mp-6930) | <1 0 0> | <1 -1 1> | 86.0 |
SiO2 (mp-6930) | <1 0 1> | <1 -1 -1> | 281.6 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 273.6 |
KCl (mp-23193) | <1 0 0> | <1 -1 -1> | 156.4 |
KCl (mp-23193) | <1 1 0> | <1 -1 1> | 172.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 -1 -1> | 31.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 -1> | 214.0 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 53.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 1> | 136.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 -1> | 53.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 61.0 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 212.1 |
ZnSe (mp-1190) | <1 0 0> | <1 1 -1> | 130.0 |
ZnSe (mp-1190) | <1 1 0> | <1 -1 -1> | 93.9 |
ZnSe (mp-1190) | <1 1 1> | <1 -1 0> | 240.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 -1 -1> | 31.3 |
KTaO3 (mp-3614) | <1 1 1> | <1 -1 1> | 215.1 |
LiF (mp-1138) | <1 1 0> | <1 -1 -1> | 93.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 202.1 |
YVO4 (mp-19133) | <0 0 1> | <1 -1 -1> | 250.3 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 252.6 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 79.5 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 273.6 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 152.6 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 344.6 |
Ag (mp-124) | <1 1 1> | <1 -1 0> | 346.9 |
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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Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.78713 | 0.22824 | -0.10249 | -0.06743 | 0.15920 | -0.34931 |
-0.28797 | -0.03312 | 0.04147 | 0.06356 | 0.05728 | 0.05963 |
0.06926 | 0.05163 | -0.03313 | 0.03942 | 0.06017 | 0.01489 |
Piezoelectric Modulus ‖eij‖max0.95878 C/m2 |
Crystallographic Direction vmax |
---|
-5.00000 |
-1.00000 |
-1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
5.04 | 0.01 | -0.02 |
0.01 | 5.11 | 0.02 |
-0.02 | 0.02 | 5.12 |
Dielectric Tensor εij (total) |
||
---|---|---|
28.01 | -3.90 | 1.81 |
-3.90 | 17.76 | 1.66 |
1.81 | 1.66 | 19.60 |
Polycrystalline dielectric constant
εpoly∞
5.09
|
Polycrystalline dielectric constant
εpoly
21.79
|
Refractive Index n2.26 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TlHgF3 (mp-998758) | 0.3535 | 0.000 | 3 |
CoPbO3 (mp-770488) | 0.2896 | 0.142 | 3 |
RbTlF3 (mp-998434) | 0.2770 | 0.042 | 3 |
BaTbO3 (mp-20129) | 0.3580 | 0.088 | 3 |
CrBiO3 (mp-24902) | 0.3111 | 0.023 | 3 |
MnCo(BiO3)2 (mp-554444) | 0.3617 | 0.045 | 4 |
MnNi(BiO3)2 (mp-25020) | 0.3761 | 0.023 | 4 |
Ca2VWO6 (mvc-5870) | 0.2186 | 0.051 | 4 |
Ca2MoWO6 (mvc-5988) | 0.2917 | 0.028 | 4 |
Ca2CrWO6 (mvc-16529) | 0.2778 | 0.034 | 4 |
Pb3O4 (mp-636813) | 0.5989 | 0.038 | 2 |
Pb2O3 (mp-20078) | 0.6085 | 0.009 | 2 |
Mn5O8 (mp-18922) | 0.6104 | 0.009 | 2 |
Te2Ir (mp-1551) | 0.6917 | 0.006 | 2 |
Mn5O8 (mp-715008) | 0.6093 | 0.009 | 2 |
SrCoBiRuO6 (mp-743579) | 0.3087 | 0.171 | 5 |
NaNd3Ti3MnO12 (mp-694881) | 0.3751 | 0.216 | 5 |
Sr5La3Mn4(WO6)4 (mp-694898) | 0.3203 | 0.038 | 5 |
CaLaMnFeO6 (mp-41963) | 0.3378 | 0.065 | 5 |
LaMgFeCoO6 (mvc-9008) | 0.3697 | 0.207 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eVW: 6.2 eV |
PseudopotentialsVASP PAW: Ca_sv Cr_pv W_pv O |
Final Energy/Atom-7.3435 eV |
Corrected Energy-83.9936 eV
Uncorrected energy = -73.4346 eV
Composition-based energy adjustment (-0.687 eV/atom x 6.0 atoms) = -4.1220 eV
Composition-based energy adjustment (-1.999 eV/atom x 1.0 atoms) = -1.9990 eV
Composition-based energy adjustment (-4.438 eV/atom x 1.0 atoms) = -4.4380 eV
Corrected energy = -83.9936 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)