Final Magnetic Moment0.001 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-3.255 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. |
Density4.95 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.882 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 MauguinP4/nmm [129] |
HallP 4ab 2ab 1ab |
Point Group4/mmm |
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 0> | 277.1 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 196.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 167.6 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 209.5 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 125.7 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 1> | 213.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 104.8 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 213.1 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 356.2 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 266.4 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 283.4 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 242.9 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 138.6 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 311.8 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 266.4 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 173.2 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 207.9 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 103.9 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 311.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 1> | 266.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 188.6 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 167.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 41.9 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 161.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 146.7 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 342.9 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 311.8 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 41.9 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 283.4 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 209.5 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 342.9 |
LiF (mp-1138) | <1 1 1> | <1 1 0> | 342.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 342.9 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 161.9 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 209.5 |
Te2W (mp-22693) | <1 0 0> | <1 1 0> | 98.0 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 319.7 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 311.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 81.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 311.8 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 342.9 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 277.1 |
Te2Mo (mp-602) | <1 0 1> | <1 0 1> | 283.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 335.2 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 356.2 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 293.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 83.8 |
Ag (mp-124) | <1 1 0> | <1 1 1> | 319.7 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 104.8 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 196.0 |
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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Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.21 | 0.00 | 0.00 |
0.00 | 3.21 | 0.00 |
0.00 | 0.00 | 3.13 |
Dielectric Tensor εij (total) |
||
---|---|---|
9.51 | 0.00 | 0.00 |
0.00 | 9.51 | 0.00 |
0.00 | 0.00 | 9.97 |
Polycrystalline dielectric constant
εpoly∞
3.18
|
Polycrystalline dielectric constant
εpoly
9.66
|
Refractive Index n1.78 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CsNaS (mp-6973) | 0.0440 | 0.000 | 3 |
CsNaSe (mp-8658) | 0.0837 | 0.000 | 3 |
CsNaTe (mp-5339) | 0.1629 | 0.000 | 3 |
KMgP (mp-1018737) | 0.1919 | 0.000 | 3 |
BaHBr (mp-24424) | 0.1505 | 0.000 | 3 |
Na2LiAlP2 (mp-9719) | 0.4539 | 0.000 | 4 |
K2LiGaAs2 (mp-9703) | 0.4714 | 0.000 | 4 |
K2NaInP2 (mp-21511) | 0.4814 | 0.000 | 4 |
K2NaInAs2 (mp-21510) | 0.4828 | 0.000 | 4 |
K2LiInAs2 (mp-505431) | 0.4003 | 0.000 | 4 |
SrAl2 (mp-1071777) | 0.4101 | 0.013 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Br F |
Final Energy/Atom-4.9142 eV |
Corrected Energy-29.4853 eV
-29.4853 eV = -29.4853 eV (uncorrected energy)
|
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)