Final Magnetic Moment0.002 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-1.726 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. |
Density8.77 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.170 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 MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
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 1 1> | 221.4 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 221.4 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 226.0 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 276.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 255.6 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 32.0 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 55.3 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 226.0 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 316.3 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 135.6 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 95.9 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 180.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 90.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 127.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 271.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 45.2 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 159.8 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 159.8 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 45.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 223.7 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 319.5 |
CdS (mp-672) | <1 0 1> | <1 1 1> | 221.4 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 223.7 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 191.7 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 255.6 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 180.8 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 159.8 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 271.1 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 45.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 159.8 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 159.8 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 255.6 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 90.4 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 223.7 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 166.0 |
BN (mp-984) | <0 0 1> | <1 0 0> | 191.7 |
BN (mp-984) | <1 0 0> | <1 0 0> | 95.9 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 159.8 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 221.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 63.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 32.0 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 55.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 32.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 45.2 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 316.3 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 255.6 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 32.0 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 45.2 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 180.8 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 32.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
149 | 58 | 58 | 0 | 0 | 0 |
58 | 149 | 58 | 0 | 0 | 0 |
58 | 58 | 149 | 0 | 0 | 0 |
0 | 0 | 0 | 5 | 0 | 0 |
0 | 0 | 0 | 0 | 5 | 0 |
0 | 0 | 0 | 0 | 0 | 5 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8.6 | -2.4 | -2.4 | 0 | 0 | 0 |
-2.4 | 8.6 | -2.4 | 0 | 0 | 0 |
-2.4 | -2.4 | 8.6 | 0 | 0 | 0 |
0 | 0 | 0 | 182.1 | 0 | 0 |
0 | 0 | 0 | 0 | 182.1 | 0 |
0 | 0 | 0 | 0 | 0 | 182.1 |
Shear Modulus GV21 GPa |
Bulk Modulus KV88 GPa |
Shear Modulus GR8 GPa |
Bulk Modulus KR88 GPa |
Shear Modulus GVRH15 GPa |
Bulk Modulus KVRH88 GPa |
Elastic Anisotropy7.69 |
Poisson's Ratio0.42 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.84 | -0.00 | -0.00 |
-0.00 | 3.84 | 0.00 |
-0.00 | 0.00 | 3.84 |
Dielectric Tensor εij (total) |
||
---|---|---|
12.36 | -0.00 | -0.00 |
-0.00 | 12.36 | 0.00 |
-0.00 | 0.00 | 12.36 |
Polycrystalline dielectric constant
εpoly∞
3.84
|
Polycrystalline dielectric constant
εpoly
12.36
|
Refractive Index n1.96 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiZnAs (mp-9124) | 0.0000 | 0.000 | 3 |
LiAlGe (mp-5920) | 0.0000 | 0.000 | 3 |
LiPrSn (mp-12718) | 0.0000 | 0.161 | 3 |
USnPt (mp-30848) | 0.0000 | 0.008 | 3 |
MnSbRh (mp-4846) | 0.0000 | 0.068 | 3 |
NdH2 (mp-24096) | 0.0000 | 0.000 | 2 |
Rb2Te (mp-441) | 0.0000 | 0.000 | 2 |
Rb2O (mp-1394) | 0.0000 | 0.003 | 2 |
Si2Ru (mp-12874) | 0.0000 | 0.289 | 2 |
Rb2Se (mp-11327) | 0.0000 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Hg F |
Final Energy/Atom-2.7744 eV |
Corrected Energy-8.3232 eV
-8.3232 eV = -8.3232 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)