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-2.563 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. |
Density2.14 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.872 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 MauguinR3 [148] |
Hall-R 3 |
Point Group3 |
Crystal Systemtrigonal |
sign indicates spin ↑ ↓
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] |
---|---|---|---|
GaN (mp-804) | <0 0 1> | <0 0 1> | 36.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 328.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 146.1 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 292.1 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 328.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 109.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 182.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 182.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 109.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 109.5 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 251.0 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 182.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 328.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 182.6 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 255.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 255.6 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 182.6 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 292.1 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 292.1 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 125.5 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 182.6 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 125.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 146.1 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 255.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 328.6 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 125.5 |
BN (mp-984) | <1 0 0> | <0 0 1> | 219.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 182.6 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 255.6 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 255.6 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 182.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 255.6 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 328.6 |
Al (mp-134) | <1 0 0> | <0 0 1> | 255.6 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 109.5 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 146.1 |
BN (mp-984) | <0 0 1> | <0 0 1> | 146.1 |
BN (mp-984) | <1 1 0> | <0 0 1> | 292.1 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 255.6 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 251.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 109.5 |
Al (mp-134) | <1 1 0> | <0 0 1> | 182.6 |
Al (mp-134) | <1 1 1> | <0 0 1> | 109.5 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 182.6 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 182.6 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 328.6 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 182.6 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 292.1 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 251.0 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 219.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
36 | 15 | 1 | -0 | 1 | 0 |
15 | 36 | 1 | 0 | -1 | 0 |
1 | 1 | 1 | 0 | 0 | 0 |
-0 | 0 | 0 | 1 | 0 | -1 |
1 | -1 | 0 | 0 | 1 | -0 |
0 | 0 | 0 | -1 | -0 | 10 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
36 | -15.6 | -13.1 | 6.7 | -50.3 | 0 |
-15.6 | 36 | -13.1 | -6.7 | 50.3 | 0 |
-13.1 | -13.1 | 722.1 | 0 | 0 | 0 |
6.7 | -6.7 | 0 | 1354.4 | 0 | 100.7 |
-50.3 | 50.3 | 0 | 0 | 1354.4 | 13.4 |
0 | 0 | 0 | 100.7 | 13.4 | 103.1 |
Shear Modulus GV6 GPa |
Bulk Modulus KV12 GPa |
Shear Modulus GR1 GPa |
Bulk Modulus KR1 GPa |
Shear Modulus GVRH4 GPa |
Bulk Modulus KVRH7 GPa |
Elastic Anisotropy26.47 |
Poisson's Ratio0.26 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.30 | -0.00 | 0.00 |
-0.00 | 3.30 | -0.00 |
0.00 | -0.00 | 2.59 |
Dielectric Tensor εij (total) |
||
---|---|---|
8.00 | -0.00 | 0.00 |
-0.00 | 8.00 | -0.00 |
0.00 | -0.00 | 3.08 |
Polycrystalline dielectric constant
εpoly∞
3.06
|
Polycrystalline dielectric constant
εpoly
6.36
|
Refractive Index n1.75 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZrFeCl6 (mp-28208) | 0.1917 | 0.020 | 3 |
HfFeCl6 (mp-28220) | 0.1005 | 0.012 | 3 |
BaUI6 (mp-574430) | 0.6077 | 0.000 | 3 |
RbGeIO6 (mp-549697) | 0.7030 | 0.000 | 4 |
MoCl3 (mp-684640) | 0.1167 | 0.044 | 2 |
GdBr3 (mp-27182) | 0.1149 | 0.000 | 2 |
FeCl3 (mp-583463) | 0.1290 | 0.000 | 2 |
FeBr3 (mp-917564) | 0.1093 | 0.000 | 2 |
FeBr3 (mp-23232) | 0.1245 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cl Sc_sv |
Final Energy/Atom-5.0869 eV |
Corrected Energy-40.6955 eV
-40.6955 eV = -40.6955 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)