Final Magnetic Moment2.500 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-2.940 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.052 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. |
Density4.20 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnF2 |
Band Gap3.287 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 MauguinP42m [111] |
HallP 4 2 |
Point Group42m |
Crystal Systemtetragonal |
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) | <0 0 1> | <1 0 0> | 194.6 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 139.0 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 250.2 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 78.8 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 117.9 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 83.4 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 192.9 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 275.8 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 250.2 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 353.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 139.0 |
BaF2 (mp-1029) | <1 0 0> | <1 1 1> | 241.1 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 117.9 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 144.6 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 83.4 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 241.1 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 117.9 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 192.9 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 337.5 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 250.2 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 333.6 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 157.2 |
KCl (mp-23193) | <1 0 0> | <1 1 1> | 241.1 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 117.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 353.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 337.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 250.2 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 361.3 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 157.2 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 192.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 139.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 139.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 192.9 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 139.0 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 197.0 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 157.2 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 139.0 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 192.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 250.2 |
Te2W (mp-22693) | <1 1 0> | <1 0 1> | 118.2 |
Te2W (mp-22693) | <1 1 1> | <1 1 1> | 241.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 353.8 |
SiC (mp-7631) | <1 0 0> | <1 1 0> | 235.9 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 250.2 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 333.6 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 139.0 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 78.6 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 222.4 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 117.9 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 111.2 |
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) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | -1.54929 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.19905 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.19905 |
Piezoelectric Modulus ‖eij‖max1.54929 C/m2 |
Crystallographic Direction vmax |
---|
1.00000 |
0.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.54 | 0.00 | 0.00 |
0.00 | 2.53 | 0.00 |
0.00 | 0.00 | 2.53 |
Dielectric Tensor εij (total) |
||
---|---|---|
111.92 | 0.00 | 0.00 |
0.00 | 10.74 | 0.00 |
0.00 | 0.00 | 10.74 |
Polycrystalline dielectric constant
εpoly∞
2.53
|
Polycrystalline dielectric constant
εpoly
44.47
|
Refractive Index n1.59 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CeHfO4 (mp-756276) | 0.3049 | 0.071 | 3 |
HfZrO4 (mp-781634) | 0.2608 | 0.057 | 3 |
CeZrO4 (mp-1019596) | 0.2157 | 0.043 | 3 |
Ce5Zr3O16 (mp-1019595) | 0.3616 | 0.039 | 3 |
Ce3Zr5O16 (mp-1019589) | 0.3892 | 0.045 | 3 |
PbF2 (mp-685150) | 0.6189 | 0.003 | 2 |
BiO2 (mvc-9645) | 0.6279 | 0.073 | 2 |
CeSe2 (mp-1080348) | 0.7170 | 0.014 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Mn_pv F |
Final Energy/Atom-6.3804 eV |
Corrected Energy-83.2877 eV
-83.2877 eV = -76.5643 eV (uncorrected energy) - 6.7234 eV (MP Advanced Correction)
|
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)