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 OrderingUnknown |
Formation Energy / Atom-0.117 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. |
Density7.71 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.000 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 MauguinCmcm [63] |
Hall-C 2c 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
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.
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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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
YAlO3 (mp-3792) | <1 0 0> | <0 1 0> | 0.000 | 281.1 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 1> | 0.000 | 122.5 |
ZrO2 (mp-2858) | <1 1 -1> | <0 0 1> | 0.011 | 227.8 |
TiO2 (mp-2657) | <1 0 0> | <0 1 1> | 0.011 | 206.9 |
MgF2 (mp-1249) | <1 0 1> | <0 1 0> | 0.023 | 210.8 |
LiAlO2 (mp-3427) | <1 1 0> | <0 1 0> | 0.029 | 140.5 |
LaF3 (mp-905) | <1 1 0> | <0 1 0> | 0.043 | 281.1 |
Al (mp-134) | <1 0 0> | <1 0 1> | 0.045 | 245.1 |
CdWO4 (mp-19387) | <1 1 1> | <0 1 1> | 0.048 | 103.5 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 0.049 | 140.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 0.052 | 245.1 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.057 | 288.5 |
C (mp-66) | <1 1 0> | <1 0 0> | 0.061 | 288.5 |
BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 0.071 | 227.8 |
MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 0.107 | 227.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 0.109 | 303.7 |
NdGaO3 (mp-3196) | <1 0 1> | <0 1 0> | 0.110 | 210.8 |
Ni (mp-23) | <1 0 0> | <0 1 0> | 0.115 | 281.1 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 0.127 | 192.4 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 0.134 | 288.5 |
CdWO4 (mp-19387) | <0 1 1> | <0 1 0> | 0.135 | 281.1 |
CdWO4 (mp-19387) | <0 1 0> | <1 1 0> | 0.142 | 238.2 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 0.148 | 151.9 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 0.154 | 151.9 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 0.154 | 288.5 |
WSe2 (mp-1821) | <1 0 0> | <0 0 1> | 0.156 | 151.9 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 0.163 | 303.7 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 0.164 | 227.8 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <0 0 1> | 0.184 | 151.9 |
Au (mp-81) | <1 1 1> | <1 0 1> | 0.191 | 122.5 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 0.193 | 75.9 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 0.217 | 210.8 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 0> | 0.218 | 288.5 |
SiC (mp-7631) | <1 1 1> | <1 0 1> | 0.219 | 245.1 |
SiC (mp-7631) | <1 0 0> | <0 1 0> | 0.219 | 140.5 |
Ga2O3 (mp-886) | <1 0 1> | <0 1 0> | 0.220 | 140.5 |
CdWO4 (mp-19387) | <1 0 0> | <1 0 1> | 0.221 | 122.5 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 0.232 | 288.5 |
SiC (mp-8062) | <1 1 0> | <0 0 1> | 0.245 | 303.7 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 0.247 | 227.8 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 0.249 | 288.5 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 0.253 | 96.2 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 0.253 | 227.8 |
Fe2O3 (mp-24972) | <1 0 0> | <1 0 0> | 0.261 | 288.5 |
NdGaO3 (mp-3196) | <0 1 1> | <0 1 0> | 0.276 | 210.8 |
Ag (mp-124) | <1 1 1> | <1 0 1> | 0.276 | 122.5 |
Mg (mp-153) | <1 0 1> | <0 1 0> | 0.282 | 281.1 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 0.284 | 210.8 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 0.301 | 288.5 |
Te2W (mp-22693) | <1 1 0> | <0 0 1> | 0.305 | 227.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
97 | 35 | 40 | 0 | 0 | 0 |
35 | 76 | 41 | 0 | 0 | 0 |
40 | 41 | 74 | 0 | 0 | 0 |
0 | 0 | 0 | 10 | 0 | 0 |
0 | 0 | 0 | 0 | 27 | 0 |
0 | 0 | 0 | 0 | 0 | 27 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
13.9 | -3.4 | -5.6 | 0 | 0 | 0 |
-3.4 | 19.6 | -9 | 0 | 0 | 0 |
-5.6 | -9 | 21.6 | 0 | 0 | 0 |
0 | 0 | 0 | 104.4 | 0 | 0 |
0 | 0 | 0 | 0 | 37.1 | 0 |
0 | 0 | 0 | 0 | 0 | 36.7 |
Shear Modulus GV21 GPa |
Bulk Modulus KV53 GPa |
Shear Modulus GR18 GPa |
Bulk Modulus KR53 GPa |
Shear Modulus GVRH20 GPa |
Bulk Modulus KVRH53 GPa |
Elastic Anisotropy0.92 |
Poisson's Ratio0.33 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Zr8Ni21 (mp-30260) | 0.6053 | 0.021 | 2 |
Ni5Ge3 (mp-1428) | 0.5797 | 0.000 | 2 |
Cd85Pd27 (mp-647220) | 0.6037 | 0.000 | 2 |
In3Cu7 (mp-21985) | 0.5632 | 0.000 | 2 |
Hf3Ni7 (mp-27166) | 0.5260 | 0.032 | 2 |
Ca4Al51Cr7 (mp-30174) | 0.7475 | 0.000 | 3 |
Al17(SiPd2)4 (mp-18663) | 0.6892 | 0.078 | 3 |
Al3Fe2Si3 (mp-29066) | 0.7496 | 0.000 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points24 |
U Values-- |
PseudopotentialsVASP PAW: Sc_sv Cd |
Final Energy/Atom-1.7087 eV |
Corrected Energy-27.3399 eV
-27.3399 eV = -27.3399 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)