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-4.318 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.002 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. |
Density2.51 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToScF3 |
Band Gap6.105 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 MauguinR32 [155] |
HallR 3 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] |
---|---|---|---|---|
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.000 | 257.3 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.001 | 257.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 0.002 | 99.3 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.002 | 114.4 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 0.003 | 200.1 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.003 | 114.4 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.003 | 114.4 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 0.005 | 140.7 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.006 | 140.7 |
Ge (mp-32) | <1 0 0> | <1 0 1> | 0.007 | 99.3 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 0.008 | 149.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.008 | 114.4 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 0.009 | 200.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 0.010 | 228.7 |
Si (mp-149) | <1 0 0> | <1 0 1> | 0.010 | 149.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.010 | 200.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 0.012 | 99.3 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 0.017 | 85.8 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 0.018 | 140.7 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.018 | 28.6 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.018 | 28.6 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.023 | 70.3 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 0.023 | 200.1 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 0.023 | 200.1 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 0.026 | 284.3 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 1 0> | 0.030 | 281.4 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 0.031 | 200.1 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 0.033 | 228.7 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 0.034 | 203.1 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 0.036 | 49.7 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 0.036 | 284.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.040 | 343.1 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 1> | 0.046 | 198.7 |
ZnO (mp-2133) | <1 1 0> | <1 0 0> | 0.047 | 121.8 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 0.051 | 281.4 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.053 | 28.6 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 0.054 | 257.3 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.057 | 70.3 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 0.063 | 284.3 |
MgAl2O4 (mp-3536) | <1 1 1> | <0 0 1> | 0.064 | 114.4 |
Al (mp-134) | <1 1 1> | <0 0 1> | 0.069 | 28.6 |
CaF2 (mp-2741) | <1 1 0> | <1 1 1> | 0.069 | 303.7 |
NaCl (mp-22862) | <1 1 1> | <1 1 0> | 0.083 | 281.4 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 0.083 | 324.9 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 0.093 | 248.3 |
WSe2 (mp-1821) | <1 0 0> | <1 1 1> | 0.096 | 151.9 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 0.100 | 211.0 |
GaP (mp-2490) | <1 1 0> | <1 1 1> | 0.103 | 303.7 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 0.103 | 284.3 |
Cu (mp-30) | <1 0 0> | <1 0 1> | 0.105 | 198.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
236 | 18 | 18 | -0 | -0 | 0 |
18 | 236 | 18 | 0 | 0 | -0 |
18 | 18 | 236 | -0 | 0 | -0 |
-0 | 0 | -0 | 18 | -0 | 0 |
-0 | 0 | 0 | -0 | 18 | -0 |
0 | -0 | -0 | 0 | -0 | 18 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.3 | -0.3 | -0.3 | 0 | 0 | 0 |
-0.3 | 4.3 | -0.3 | 0 | 0 | 0 |
-0.3 | -0.3 | 4.3 | 0 | 0 | 0 |
0 | 0 | 0 | 55.2 | 0.6 | -0.6 |
0 | 0 | 0 | 0.6 | 55.2 | 0.6 |
0 | 0 | 0 | -0.6 | 0.6 | 55.2 |
Shear Modulus GV54 GPa |
Bulk Modulus KV91 GPa |
Shear Modulus GR27 GPa |
Bulk Modulus KR91 GPa |
Shear Modulus GVRH41 GPa |
Bulk Modulus KVRH91 GPa |
Elastic Anisotropy5.00 |
Poisson's Ratio0.30 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
-0.11791 | 0.11791 | 0.00000 | -0.14619 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.14619 | 0.11791 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.22176 C/m2 |
Crystallographic Direction vmax |
---|
-1.00000 |
-0.00000 |
-0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.23 | 0.00 | 0.00 |
0.00 | 2.23 | -0.00 |
0.00 | -0.00 | 2.23 |
Dielectric Tensor εij (total) |
||
---|---|---|
8.32 | 0.00 | 0.00 |
0.00 | 8.32 | -0.00 |
0.00 | -0.00 | 8.44 |
Polycrystalline dielectric constant
εpoly∞
2.23
|
Polycrystalline dielectric constant
εpoly
8.36
|
Refractive Index n1.49 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ReWO6 (mvc-5744) | 0.1464 | 0.022 | 3 |
TiOF2 (mp-37473) | 0.1683 | 0.079 | 3 |
TeWO6 (mvc-5676) | 0.1596 | 0.059 | 3 |
ZrCrF6 (mp-555506) | 0.1815 | 0.053 | 3 |
ZrCrF6 (mp-608307) | 0.1816 | 0.053 | 3 |
CoAg3(CN)6 (mp-6573) | 0.6261 | 0.236 | 4 |
ErCo(CN)6 (mp-6185) | 0.7031 | 0.034 | 4 |
CdPd(CN)6 (mp-606650) | 0.5705 | 0.368 | 4 |
FeAg3(CN)6 (mp-568663) | 0.6412 | 0.307 | 4 |
CoF3 (mp-559435) | 0.1656 | 0.005 | 2 |
FeF3 (mp-558852) | 0.1396 | 0.011 | 2 |
CoF3 (mp-603815) | 0.1582 | 0.005 | 2 |
FeF3 (mp-603849) | 0.1517 | 0.011 | 2 |
ReO3 (mp-190) | 0.1745 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sc_sv F |
Final Energy/Atom-6.9667 eV |
Corrected Energy-27.8668 eV
-27.8668 eV = -27.8668 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)