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-0.455 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.004 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. |
Density6.97 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToHgS |
Band Gap1.724 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 MauguinP3121 [152] |
HallP 31 2" |
Point Group32 |
Crystal Systemtrigonal |
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> | 177.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 163.7 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 78.0 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 273.2 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 313.8 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 218.3 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 54.6 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 135.2 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 54.6 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 259.3 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 273.2 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 218.3 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 156.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 204.7 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 273.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 259.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 273.2 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 248.0 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 245.6 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 156.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 163.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 313.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 122.8 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 270.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 330.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 218.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 234.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 312.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 341.1 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 202.8 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 218.3 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 54.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 259.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 177.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 270.4 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 202.8 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 195.1 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 202.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 81.9 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 117.1 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 259.3 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 259.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 163.7 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 135.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 81.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 67.6 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 177.4 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 163.7 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 206.9 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 177.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
14 | 2 | 4 | -3 | 0 | 0 |
2 | 14 | 4 | 3 | 0 | 0 |
4 | 4 | 29 | 0 | 0 | 0 |
-3 | 3 | 0 | 10 | 0 | 0 |
0 | 0 | 0 | 0 | 10 | -3 |
0 | 0 | 0 | 0 | -3 | 6 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
84.1 | -17.5 | -8.1 | 33.1 | 0 | 0 |
-17.5 | 84.1 | -8.1 | -33.1 | 0 | 0 |
-8.1 | -8.1 | 36.3 | 0 | 0 | 0 |
33.1 | -33.1 | 0 | 125.7 | 0 | 0 |
0 | 0 | 0 | 0 | 125.7 | 66.3 |
0 | 0 | 0 | 0 | 66.3 | 203.2 |
Shear Modulus GV8 GPa |
Bulk Modulus KV8 GPa |
Shear Modulus GR6 GPa |
Bulk Modulus KR7 GPa |
Shear Modulus GVRH7 GPa |
Bulk Modulus KVRH8 GPa |
Elastic Anisotropy1.49 |
Poisson's Ratio0.14 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.26949 | -0.26949 | 0.00000 | 0.02847 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.02847 | -0.26949 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.38218 C/m2 |
Crystallographic Direction vmax |
---|
-1.00000 |
0.00000 |
-0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
5.81 | -0.00 | 0.00 |
-0.00 | 5.81 | 0.00 |
0.00 | 0.00 | 7.90 |
Dielectric Tensor εij (total) |
||
---|---|---|
10.71 | -0.00 | -0.00 |
-0.00 | 10.71 | 0.00 |
-0.00 | 0.00 | 14.47 |
Polycrystalline dielectric constant
εpoly∞
6.51
|
Polycrystalline dielectric constant
εpoly
11.96
|
Refractive Index n2.55 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CsLiICl (mp-1002080) | 0.4179 | 0.275 | 4 |
CsNaICl (mp-1021431) | 0.5097 | 0.144 | 4 |
KLiICl (mp-1021327) | 0.4996 | 0.158 | 4 |
Li2MnO2F (mp-765081) | 0.6510 | 0.089 | 4 |
Li2FeO2F (mp-780532) | 0.7343 | 0.088 | 4 |
AgI (mp-568927) | 0.7432 | 0.103 | 2 |
CuTe (mp-623012) | 0.3679 | 0.101 | 2 |
WN (mvc-15387) | 0.7222 | 0.359 | 2 |
TlSbSe2 (mp-37710) | 0.5092 | 0.327 | 3 |
LiMnO2 (mp-18767) | 0.3910 | 0.023 | 3 |
LiMnO2 (mp-565348) | 0.4145 | 0.002 | 3 |
LiFeO2 (mp-763300) | 0.5616 | 0.000 | 3 |
LiMnO2 (mp-775236) | 0.5462 | 0.000 | 3 |
P (mp-7245) | 0.6661 | 0.093 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Hg S |
Final Energy/Atom-2.3438 eV |
Corrected Energy-16.0529 eV
-16.0529 eV = -14.0625 eV (uncorrected energy) - 1.9904 eV (MP Anion Correction)
|
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)