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-0.205 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. |
Density3.17 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.041 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 MauguinP3m1 [156] |
HallP 3 2" |
Point Group3m |
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.
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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) | <1 0 0> | <0 0 1> | 215.6 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 78.3 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 82.9 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 141.0 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 149.3 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 282.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 323.5 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 232.2 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 58.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 199.1 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 165.9 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 207.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 107.8 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 135.7 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 132.7 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 149.3 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 156.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 157.6 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 82.9 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 315.2 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 232.2 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 265.4 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 24.9 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 74.6 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 124.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 8.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 124.4 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 157.6 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 235.0 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 74.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 215.6 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 265.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 265.4 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 165.9 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 207.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 215.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 232.2 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 323.5 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 290.3 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 232.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 223.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 107.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 323.5 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 58.1 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 207.3 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 157.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 165.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 58.1 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 290.3 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 290.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
488 | 104 | 50 | 0 | 0 | 0 |
104 | 488 | 50 | -0 | 0 | 0 |
50 | 50 | 534 | 0 | 0 | 0 |
0 | -0 | 0 | 159 | 0 | 0 |
0 | 0 | 0 | 0 | 159 | 0 |
0 | 0 | 0 | 0 | 0 | 192 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2.2 | -0.4 | -0.2 | 0 | 0 | 0 |
-0.4 | 2.2 | -0.2 | 0 | 0 | 0 |
-0.2 | -0.2 | 1.9 | 0 | 0 | 0 |
0 | 0 | 0 | 6.3 | 0 | 0 |
0 | 0 | 0 | 0 | 6.3 | 0 |
0 | 0 | 0 | 0 | 0 | 5.2 |
Shear Modulus GV189 GPa |
Bulk Modulus KV213 GPa |
Shear Modulus GR185 GPa |
Bulk Modulus KR213 GPa |
Shear Modulus GVRH187 GPa |
Bulk Modulus KVRH213 GPa |
Elastic Anisotropy0.12 |
Poisson's Ratio0.16 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.06780 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.06780 | 0.00000 | 0.00000 |
0.01236 | 0.01235 | 0.01240 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.06781 C/m2 |
Crystallographic Direction vmax |
---|
-0.00000 |
1.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
7.04 | 0.00 | 0.00 |
0.00 | 7.03 | 0.00 |
0.00 | 0.00 | 7.28 |
Dielectric Tensor εij (total) |
||
---|---|---|
10.34 | 0.00 | 0.00 |
0.00 | 10.34 | 0.00 |
0.00 | 0.00 | 10.88 |
Polycrystalline dielectric constant
εpoly∞
7.12
|
Polycrystalline dielectric constant
εpoly
10.52
|
Refractive Index n2.67 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Si3NiP4 (mp-8311) | 0.1959 | 0.000 | 3 |
Cu2SiTe3 (mp-675120) | 0.1957 | 0.001 | 3 |
Li3SbS4 (mp-760415) | 0.1900 | 0.005 | 3 |
CrCd3Te4 (mp-1079533) | 0.1936 | 0.295 | 3 |
Cu3AsS4 (mp-3345) | 0.1960 | 0.000 | 3 |
CoCu2SiS4 (mp-556830) | 0.1867 | 0.065 | 4 |
ZnCu2GeS4 (mp-6408) | 0.1739 | 0.000 | 4 |
CoCu2SiS4 (mp-11769) | 0.1830 | 0.065 | 4 |
LiIn2CuSe4 (mp-1079491) | 0.1861 | 0.003 | 4 |
ZnCu2SnS4 (mp-1079541) | 0.1863 | 0.000 | 4 |
ZnS (mp-13456) | 0.0062 | 0.012 | 2 |
ZnS (mp-18377) | 0.0066 | 0.012 | 2 |
SiC (mp-567551) | 0.0061 | 0.000 | 2 |
SiC (mp-570791) | 0.0051 | 0.000 | 2 |
SiC (mp-11713) | 0.0024 | 0.003 | 2 |
C (mp-611448) | 0.0294 | 0.143 | 1 |
C (mp-616440) | 0.0416 | 0.141 | 1 |
C (mp-569517) | 0.0248 | 0.145 | 1 |
C (mp-569567) | 0.0327 | 0.144 | 1 |
Ge (mp-1091415) | 0.0537 | 0.014 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Si C |
Final Energy/Atom-7.5308 eV |
Corrected Energy-150.6154 eV
-150.6154 eV = -150.6154 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)