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-1.434 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. |
Density8.97 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.978 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 MauguinI4/mmm [139] |
Hall-I 4 2 |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 211.6 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 296.3 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 73.8 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 250.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 162.3 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 162.3 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 308.3 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 191.8 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 221.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 29.5 |
CeO2 (mp-20194) | <1 1 0> | <1 1 1> | 123.3 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 254.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 132.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 191.8 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 169.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 44.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 162.3 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 296.3 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 236.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 221.4 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 59.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 179.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 211.6 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 338.6 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 191.8 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 324.7 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 169.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 127.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 73.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 127.0 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 221.4 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 280.4 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 132.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 132.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 221.4 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 169.3 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 338.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 250.9 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 296.3 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 250.9 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 296.3 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 211.6 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 295.1 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 254.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 132.8 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 295.1 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 324.7 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 265.6 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 127.0 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 250.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
37 | 21 | 31 | 0 | 0 | 0 |
21 | 37 | 31 | 0 | 0 | 0 |
31 | 31 | 199 | 0 | 0 | 0 |
0 | 0 | 0 | 10 | 0 | 0 |
0 | 0 | 0 | 0 | 10 | 0 |
0 | 0 | 0 | 0 | 0 | 14 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
41.8 | -21.2 | -3.2 | 0 | 0 | 0 |
-21.2 | 41.8 | -3.2 | 0 | 0 | 0 |
-3.2 | -3.2 | 6 | 0 | 0 | 0 |
0 | 0 | 0 | 100.7 | 0 | 0 |
0 | 0 | 0 | 0 | 100.7 | 0 |
0 | 0 | 0 | 0 | 0 | 72.9 |
Shear Modulus GV19 GPa |
Bulk Modulus KV49 GPa |
Shear Modulus GR12 GPa |
Bulk Modulus KR29 GPa |
Shear Modulus GVRH15 GPa |
Bulk Modulus KVRH39 GPa |
Elastic Anisotropy4.02 |
Poisson's Ratio0.32 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.57 | 0.00 | -0.00 |
0.00 | 3.57 | 0.00 |
-0.00 | 0.00 | 6.20 |
Dielectric Tensor εij (total) |
||
---|---|---|
24.78 | 0.00 | -0.00 |
0.00 | 24.78 | 0.00 |
-0.00 | 0.00 | 10.14 |
Polycrystalline dielectric constant
εpoly∞
4.45
|
Polycrystalline dielectric constant
εpoly
19.90
|
Refractive Index n2.11 |
Potentially ferroelectric?Unknown |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Hg F |
Final Energy/Atom-2.2962 eV |
Corrected Energy-9.1847 eV
-9.1847 eV = -9.1847 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)