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-3.274 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. |
Density1.92 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap8.256 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 |
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.000 | 86.4 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 0.000 | 259.3 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.001 | 280.9 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.002 | 280.9 |
MgF2 (mp-1249) | <1 0 1> | <0 0 1> | 0.002 | 367.3 |
MgF2 (mp-1249) | <1 0 0> | <1 1 0> | 0.003 | 291.6 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 0.003 | 194.5 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.003 | 259.3 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.004 | 259.3 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 0.004 | 280.9 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.004 | 280.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 0.005 | 21.6 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.007 | 64.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.007 | 21.6 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 0.008 | 194.5 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 0.009 | 194.5 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 0.009 | 291.6 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 0.009 | 21.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.009 | 259.3 |
ZrO2 (mp-2858) | <0 1 0> | <1 1 0> | 0.009 | 194.4 |
CaCO3 (mp-3953) | <1 0 0> | <0 0 1> | 0.010 | 86.4 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 0.010 | 259.3 |
C (mp-48) | <1 0 0> | <0 0 1> | 0.011 | 194.5 |
YAlO3 (mp-3792) | <1 0 0> | <0 0 1> | 0.011 | 280.9 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 0.011 | 280.9 |
CaCO3 (mp-3953) | <1 1 1> | <0 0 1> | 0.011 | 151.2 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 0.011 | 216.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 0.012 | 345.7 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 0.012 | 302.5 |
ZrO2 (mp-2858) | <1 1 0> | <0 0 1> | 0.013 | 324.1 |
BN (mp-984) | <1 0 1> | <0 0 1> | 0.013 | 237.7 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.014 | 237.7 |
Ga2O3 (mp-886) | <1 1 -1> | <1 0 1> | 0.014 | 240.5 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 0.014 | 280.9 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 0.014 | 86.4 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 1> | 0.015 | 180.4 |
C (mp-66) | <1 1 0> | <0 0 1> | 0.015 | 302.5 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 0.015 | 151.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.015 | 194.5 |
SiC (mp-8062) | <1 1 0> | <0 0 1> | 0.015 | 108.0 |
GaTe (mp-542812) | <0 0 1> | <1 0 0> | 0.015 | 224.4 |
ZrO2 (mp-2858) | <1 1 -1> | <1 0 0> | 0.016 | 224.4 |
ZnO (mp-2133) | <1 0 0> | <1 1 0> | 0.016 | 194.4 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 0.017 | 180.4 |
Al (mp-134) | <1 1 1> | <0 0 1> | 0.019 | 86.4 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 0.020 | 240.5 |
C (mp-48) | <0 0 1> | <1 0 0> | 0.020 | 168.3 |
TiO2 (mp-390) | <0 0 1> | <1 1 0> | 0.022 | 291.6 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 0.023 | 216.1 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 0.023 | 64.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
19 | 5 | 7 | -1 | 0 | 0 |
5 | 19 | 7 | 1 | 0 | 0 |
7 | 7 | 22 | 0 | 0 | 0 |
-1 | 1 | 0 | 8 | 0 | 0 |
0 | 0 | 0 | 0 | 8 | -1 |
0 | 0 | 0 | 0 | -1 | 7 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
62.1 | -11.8 | -16.1 | 11.8 | 0 | 0 |
-11.8 | 62.1 | -16.1 | -11.8 | 0 | 0 |
-16.1 | -16.1 | 56.6 | 0 | 0 | 0 |
11.8 | -11.8 | 0 | 132.1 | 0 | 0 |
0 | 0 | 0 | 0 | 132.1 | 23.6 |
0 | 0 | 0 | 0 | 23.6 | 147.7 |
Shear Modulus GV7 GPa |
Bulk Modulus KV11 GPa |
Shear Modulus GR7 GPa |
Bulk Modulus KR11 GPa |
Shear Modulus GVRH7 GPa |
Bulk Modulus KVRH11 GPa |
Elastic Anisotropy0.16 |
Poisson's Ratio0.23 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
-0.05499 | 0.05499 | 0.00000 | -0.04308 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.04308 | 0.05499 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.08890 C/m2 |
Crystallographic Direction vmax |
---|
-1.00000 |
0.00000 |
-0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
1.66 | 0.00 | 0.00 |
0.00 | 1.66 | 0.00 |
0.00 | 0.00 | 1.66 |
Dielectric Tensor εij (total) |
||
---|---|---|
3.62 | 0.00 | -0.00 |
0.00 | 3.62 | -0.00 |
-0.00 | -0.00 | 3.11 |
Polycrystalline dielectric constant
εpoly∞
1.66
|
Polycrystalline dielectric constant
εpoly
3.45
|
Refractive Index n1.29 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
FePO4 (mp-764338) | 0.3003 | 0.000 | 3 |
FePO4 (mp-540111) | 0.2953 | 0.005 | 3 |
MnPO4 (mp-769764) | 0.2345 | 0.088 | 3 |
FePO4 (mp-19109) | 0.2703 | 0.007 | 3 |
FePO4 (mp-686962) | 0.2881 | 0.005 | 3 |
CsLiSO4 (mp-6726) | 0.6472 | 0.000 | 4 |
TcH4NO4 (mp-23925) | 0.5569 | 0.028 | 4 |
H4INO4 (mp-24087) | 0.6733 | 0.306 | 4 |
ReH4NO4 (mp-24128) | 0.5902 | 0.000 | 4 |
CsZnPO4 (mp-559752) | 0.6598 | 0.002 | 4 |
SiO2 (mp-555165) | 0.7094 | 0.027 | 2 |
TiO2 (mp-553432) | 0.7306 | 0.049 | 2 |
CeSe2 (mp-1080262) | 0.7118 | 0.511 | 2 |
CeSe2 (mp-1080272) | 0.7167 | 0.510 | 2 |
CeSe2 (mp-1080311) | 0.6461 | 0.513 | 2 |
CsZnB(PO4)2 (mp-560244) | 0.7251 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv B F |
Final Energy/Atom-5.6519 eV |
Corrected Energy-101.7346 eV
-101.7346 eV = -101.7346 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)