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-2.096 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. |
Density2.99 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.143 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 MauguinP212121 [19] |
HallP 2ac 2ab |
Point Group222 |
Crystal Systemorthorhombic |
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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 155.7 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 218.0 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 67.3 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 342.6 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 191.9 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 87.4 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 298.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 124.6 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 134.6 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 59.6 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 262.3 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 93.4 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 284.5 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 174.9 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 178.9 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 119.3 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 59.6 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 269.1 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 134.6 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 93.4 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 213.4 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 174.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 87.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 93.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 342.6 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 93.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 31.1 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 155.7 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 218.0 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 213.4 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 262.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 262.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 93.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 342.6 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 71.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 280.3 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 342.6 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 262.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 342.6 |
YVO4 (mp-19133) | <1 0 1> | <1 1 1> | 278.5 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 174.9 |
Te2W (mp-22693) | <1 0 1> | <0 1 1> | 201.8 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 185.6 |
Ag (mp-124) | <1 0 0> | <1 1 1> | 278.5 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 93.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 255.8 |
GaSe (mp-1943) | <0 0 1> | <0 1 1> | 201.8 |
BN (mp-984) | <1 0 0> | <1 1 0> | 174.9 |
BN (mp-984) | <1 1 1> | <1 1 0> | 174.9 |
BN (mp-984) | <0 0 1> | <0 1 1> | 201.8 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.07146 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.04837 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.10285 |
Piezoelectric Modulus ‖eij‖max0.10285 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
1.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.31 | 0.00 | 0.00 |
0.00 | 2.41 | 0.00 |
0.00 | 0.00 | 2.20 |
Dielectric Tensor εij (total) |
||
---|---|---|
6.04 | 0.00 | 0.00 |
0.00 | 8.77 | 0.00 |
0.00 | 0.00 | 5.22 |
Polycrystalline dielectric constant
εpoly∞
2.31
|
Polycrystalline dielectric constant
εpoly
6.68
|
Refractive Index n1.52 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CsAsF4 (mp-5707) | 0.5602 | 0.000 | 3 |
Xe(OF)2 (mp-27337) | 0.3815 | 0.536 | 3 |
IOF3 (mp-559377) | 0.5871 | 0.000 | 3 |
Cu(BrN)2 (mp-1069055) | 0.4867 | 1.722 | 3 |
Pt(NCl)2 (mp-1079331) | 0.5878 | 1.592 | 3 |
KI(OF)2 (mp-753054) | 0.6388 | 0.039 | 4 |
KTeOF3 (mp-612946) | 0.6737 | 0.107 | 4 |
Cd2H3ClO3 (mp-24015) | 0.6447 | 0.000 | 4 |
KI(OF)2 (mp-558861) | 0.5207 | 0.000 | 4 |
Na2Cu(HO)4 (mp-695830) | 0.7056 | 0.051 | 4 |
Te3Cl2 (mp-27628) | 0.6689 | 0.013 | 2 |
GeH4 (mp-1078667) | 0.7262 | 0.142 | 2 |
NaN (mp-1080032) | 0.7302 | 0.184 | 2 |
KH2Au(Cl2O)2 (mp-696650) | 0.5556 | 0.306 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Se F |
Final Energy/Atom-3.9318 eV |
Corrected Energy-78.6367 eV
-78.6367 eV = -78.6367 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)