Final Magnetic Moment0.003 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-2.311 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. |
Density2.87 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.068 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 MauguinFddd [70] |
HallF 2 2 1d |
Point Groupmmm |
Crystal Systemorthorhombic |
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] |
---|---|---|---|
AlN (mp-661) | <1 1 1> | <0 0 1> | 233.1 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 233.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 310.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 233.1 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 233.1 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 310.8 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 233.1 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 310.8 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 155.4 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 155.4 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 310.8 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 155.4 |
Te2W (mp-22693) | <1 1 0> | <0 0 1> | 233.1 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 233.1 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 233.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 155.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 1> | 182.2 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 310.8 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 77.7 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 233.1 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <0 0 1> | 155.4 |
C (mp-66) | <1 1 0> | <0 0 1> | 310.8 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 233.1 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 233.1 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 233.1 |
LaF3 (mp-905) | <0 0 1> | <0 1 1> | 182.2 |
LaF3 (mp-905) | <1 1 0> | <0 1 1> | 182.2 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 155.4 |
LaF3 (mp-905) | <1 0 0> | <0 1 0> | 164.8 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 155.4 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 310.8 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 310.8 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 155.4 |
BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 233.1 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 233.1 |
Au (mp-81) | <1 0 0> | <0 0 1> | 155.4 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 233.1 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 310.8 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <0 0 1> | 155.4 |
ZrO2 (mp-2858) | <0 0 1> | <0 1 0> | 164.8 |
ZrO2 (mp-2858) | <1 1 -1> | <0 0 1> | 233.1 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 77.7 |
YAlO3 (mp-3792) | <1 1 0> | <0 1 0> | 164.8 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 310.8 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 233.1 |
TiO2 (mp-390) | <1 0 1> | <0 0 1> | 77.7 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 310.8 |
LiAlO2 (mp-3427) | <1 1 0> | <0 0 1> | 233.1 |
GaTe (mp-542812) | <1 0 1> | <0 0 1> | 310.8 |
ZnTe (mp-2176) | <1 1 0> | <0 0 1> | 155.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
113 | 22 | 31 | 0 | 0 | 0 |
22 | 117 | 37 | 0 | 0 | 0 |
31 | 37 | 93 | 0 | 0 | 0 |
0 | 0 | 0 | 42 | 0 | 0 |
0 | 0 | 0 | 0 | 36 | 0 |
0 | 0 | 0 | 0 | 0 | 33 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
9.8 | -1 | -2.9 | 0 | 0 | 0 |
-1 | 9.9 | -3.6 | 0 | 0 | 0 |
-2.9 | -3.6 | 13.2 | 0 | 0 | 0 |
0 | 0 | 0 | 23.7 | 0 | 0 |
0 | 0 | 0 | 0 | 28 | 0 |
0 | 0 | 0 | 0 | 0 | 30.7 |
Shear Modulus GV38 GPa |
Bulk Modulus KV56 GPa |
Shear Modulus GR37 GPa |
Bulk Modulus KR56 GPa |
Shear Modulus GVRH37 GPa |
Bulk Modulus KVRH56 GPa |
Elastic Anisotropy0.12 |
Poisson's Ratio0.23 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
8.00 | -0.00 | -0.00 |
-0.00 | 8.11 | -0.00 |
-0.00 | -0.00 | 7.87 |
Dielectric Tensor εij (total) |
||
---|---|---|
23.84 | -0.00 | -0.00 |
-0.00 | 21.94 | -0.00 |
-0.00 | -0.00 | 22.51 |
Polycrystalline dielectric constant
εpoly∞
7.99
|
Polycrystalline dielectric constant
εpoly
22.76
|
Refractive Index n2.83 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li3FeF6 (mp-776784) | 0.4267 | 0.065 | 3 |
Li3ScCl6 (mp-686004) | 0.1591 | 0.012 | 3 |
Na3GdI6 (mp-675237) | 0.1931 | 0.000 | 3 |
Li3ErBr6 (mp-37873) | 0.1262 | 0.003 | 3 |
Li3InCl6 (mp-676109) | 0.3126 | 0.000 | 3 |
Li2Mn3(FeO4)3 (mp-767665) | 0.4697 | 0.095 | 4 |
Li2Mn3Cr3O12 (mp-850956) | 0.4321 | 0.075 | 4 |
Li2Ti3V3O12 (mp-763640) | 0.4207 | 0.091 | 4 |
LiAl2FeO6 (mp-770071) | 0.4863 | 0.130 | 4 |
LiV2CrO6 (mp-849360) | 0.4805 | 0.107 | 4 |
Ho2Se3 (mp-9824) | 0.0282 | 0.000 | 2 |
Sc2S3 (mp-684969) | 0.0899 | 0.004 | 2 |
Sc2Te3 (mp-12383) | 0.2642 | 0.003 | 2 |
Er2Te3 (mp-14643) | 0.2369 | 0.000 | 2 |
Er2Se3 (mp-209) | 0.0334 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sc_sv S |
Final Energy/Atom-6.9277 eV |
Corrected Energy-146.5153 eV
-146.5153 eV = -138.5538 eV (uncorrected energy) - 7.9615 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)