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-0.603 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. |
Density8.53 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 MauguinPnma [62] |
Hall-P 2ac 2n |
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.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 237.4 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 274.8 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 237.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 213.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 213.7 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 156.7 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 218.7 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 282.0 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 237.4 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 188.0 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 244.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 335.8 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 282.0 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 219.3 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 344.7 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 252.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 183.2 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 201.6 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 218.7 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 282.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 244.2 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 218.7 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 244.2 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 244.2 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 213.7 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 188.0 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 335.8 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 237.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 250.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 274.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 350.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 335.8 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 1> | 218.7 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 262.5 |
CdS (mp-672) | <1 0 1> | <1 1 1> | 66.7 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 50.4 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 213.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 201.6 |
Te2W (mp-22693) | <1 1 0> | <0 1 0> | 219.3 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 151.2 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 58.9 |
CdS (mp-672) | <1 1 1> | <0 1 1> | 262.5 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 250.7 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 344.7 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 176.8 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 213.7 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 176.8 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 213.7 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 156.7 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 94.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
96 | 66 | 59 | 0 | 0 | 0 |
66 | 168 | 52 | 0 | 0 | 0 |
59 | 52 | 163 | 0 | 0 | 0 |
0 | 0 | 0 | 70 | 0 | 0 |
0 | 0 | 0 | 0 | 69 | 0 |
0 | 0 | 0 | 0 | 0 | 55 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
16.6 | -5.2 | -4.4 | 0 | 0 | 0 |
-5.2 | 8.2 | -0.7 | 0 | 0 | 0 |
-4.4 | -0.7 | 7.9 | 0 | 0 | 0 |
0 | 0 | 0 | 14.2 | 0 | 0 |
0 | 0 | 0 | 0 | 14.5 | 0 |
0 | 0 | 0 | 0 | 0 | 18.1 |
Shear Modulus GV56 GPa |
Bulk Modulus KV87 GPa |
Shear Modulus GR48 GPa |
Bulk Modulus KR82 GPa |
Shear Modulus GVRH52 GPa |
Bulk Modulus KVRH84 GPa |
Elastic Anisotropy0.86 |
Poisson's Ratio0.25 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
YbGeRh (mp-20498) | 0.2066 | 0.000 | 3 |
TbCoSi (mp-22206) | 0.1386 | 0.028 | 3 |
HoCoSi (mp-510688) | 0.1731 | 0.000 | 3 |
DyCoSi (mp-19767) | 0.1719 | 0.000 | 3 |
SmGeRu (mp-20655) | 0.2050 | 0.016 | 3 |
BaIn2 (mp-22141) | 0.6839 | 0.000 | 2 |
MgSi2 (mp-1073663) | 0.6722 | 0.232 | 2 |
CeZn2 (mp-1077032) | 0.6741 | 0.006 | 2 |
SrZn2 (mp-569426) | 0.6833 | 0.000 | 2 |
LaZn2 (mp-567258) | 0.6728 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sm_3 Co Ge_d |
Final Energy/Atom-6.0839 eV |
Corrected Energy-73.0074 eV
Uncorrected energy = -73.0074 eV
Corrected energy = -73.0074 eV
|
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)