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-0.841 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. |
Density6.26 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.820 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%)
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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 0 1> | 292.8 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 287.0 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 224.0 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 112.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 292.8 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 337.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 337.9 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 180.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 180.2 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 224.0 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 202.7 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 292.8 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 264.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 202.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 264.0 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 224.0 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 234.0 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 292.8 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 337.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 202.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 224.0 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 224.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 287.0 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 270.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 180.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 292.8 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 224.0 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 224.0 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 149.3 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 202.7 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 225.3 |
LiF (mp-1138) | <1 1 0> | <1 1 1> | 234.0 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 234.0 |
Te2W (mp-22693) | <0 0 1> | <1 1 1> | 156.0 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 292.8 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 211.2 |
TePb (mp-19717) | <1 1 0> | <1 1 1> | 312.0 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 202.7 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 45.1 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 225.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 225.3 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 90.1 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 337.9 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 234.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 360.4 |
GaSe (mp-1943) | <0 0 1> | <1 1 0> | 74.7 |
BN (mp-984) | <0 0 1> | <0 0 1> | 112.6 |
BN (mp-984) | <1 1 1> | <1 1 1> | 312.0 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 316.8 |
BN (mp-984) | <1 1 0> | <1 1 1> | 312.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
8 | 4 | 18 | 0 | 0 | 0 |
4 | 8 | 18 | 0 | 0 | 0 |
18 | 18 | 54 | 0 | 0 | 0 |
0 | 0 | 0 | 7 | 0 | 0 |
0 | 0 | 0 | 0 | 7 | 0 |
0 | 0 | 0 | 0 | 0 | 5 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
604.9 | 364.9 | -318 | 0 | 0 | 0 |
364.9 | 604.9 | -318 | 0 | 0 | 0 |
-318 | -318 | 227 | 0 | 0 | 0 |
0 | 0 | 0 | 149 | 0 | 0 |
0 | 0 | 0 | 0 | 149 | 0 |
0 | 0 | 0 | 0 | 0 | 188.2 |
Shear Modulus GV6 GPa |
Bulk Modulus KV17 GPa |
Shear Modulus GR2 GPa |
Bulk Modulus KR1 GPa |
Shear Modulus GVRH4 GPa |
Bulk Modulus KVRH9 GPa |
Elastic Anisotropy25.01 |
Poisson's Ratio0.31 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.44 | 0.00 | -0.00 |
0.00 | 3.44 | -0.00 |
-0.00 | -0.00 | 6.43 |
Dielectric Tensor εij (total) |
||
---|---|---|
21.53 | 0.00 | -0.00 |
0.00 | 21.53 | -0.00 |
-0.00 | -0.00 | 9.14 |
Polycrystalline dielectric constant
εpoly∞
4.44
|
Polycrystalline dielectric constant
εpoly
17.40
|
Refractive Index n2.11 |
Potentially ferroelectric?Unknown |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Hg Cl |
Final Energy/Atom-1.6194 eV |
Corrected Energy-6.4776 eV
-6.4776 eV = -6.4776 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)