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-0.838 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. |
Density3.34 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 |
Topological ClassificationSM*
|
SubclassificationESFD†
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Crossing TypePoint
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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] |
---|---|---|---|---|
BaTiO3 (mp-5986) | <1 0 0> | <0 1 1> | 0.006 | 84.6 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 0.019 | 215.1 |
Ni (mp-23) | <1 1 1> | <1 0 0> | 0.025 | 254.3 |
TeO2 (mp-2125) | <1 1 0> | <0 1 0> | 0.042 | 293.6 |
GdScO3 (mp-5690) | <1 1 1> | <1 0 1> | 0.044 | 215.1 |
Cu (mp-30) | <1 1 1> | <0 1 0> | 0.047 | 337.7 |
PbS (mp-21276) | <1 1 1> | <1 1 0> | 0.054 | 313.5 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.065 | 198.2 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 0.070 | 156.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 0.072 | 53.8 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 1> | 0.073 | 268.9 |
C (mp-48) | <0 0 1> | <1 1 0> | 0.094 | 78.4 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 0.100 | 278.9 |
Bi2Se3 (mp-541837) | <1 0 0> | <0 1 0> | 0.102 | 249.6 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 1> | 0.105 | 53.8 |
BaTiO3 (mp-5986) | <1 0 1> | <0 1 0> | 0.105 | 117.4 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 0.113 | 308.3 |
TbScO3 (mp-31119) | <1 1 1> | <1 0 1> | 0.119 | 215.1 |
NaCl (mp-22862) | <1 1 1> | <0 1 1> | 0.121 | 169.1 |
YAlO3 (mp-3792) | <1 0 1> | <1 1 0> | 0.123 | 195.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 0.132 | 215.1 |
LiAlO2 (mp-3427) | <1 1 0> | <0 1 0> | 0.134 | 234.9 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 0.135 | 79.3 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 0.137 | 317.2 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 0.147 | 317.2 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 0.166 | 158.6 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 1> | 0.167 | 295.9 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 0.179 | 176.2 |
ZrO2 (mp-2858) | <0 0 1> | <0 1 0> | 0.182 | 190.9 |
MgO (mp-1265) | <1 1 1> | <0 1 1> | 0.187 | 126.8 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 0.190 | 198.2 |
BaTiO3 (mp-5986) | <1 1 0> | <0 1 0> | 0.192 | 190.9 |
Fe2O3 (mp-24972) | <0 0 1> | <0 1 0> | 0.194 | 337.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 0.196 | 337.7 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 0.198 | 102.8 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 0.198 | 198.2 |
ZnSe (mp-1190) | <1 1 1> | <0 1 1> | 0.199 | 169.1 |
GdScO3 (mp-5690) | <1 0 0> | <0 1 0> | 0.203 | 234.9 |
LaAlO3 (mp-2920) | <1 1 1> | <0 1 0> | 0.206 | 249.6 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.208 | 290.7 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 0.211 | 215.1 |
InSb (mp-20012) | <1 1 1> | <0 1 0> | 0.214 | 308.3 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 0.216 | 317.2 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 0.221 | 53.8 |
CdTe (mp-406) | <1 1 1> | <0 1 0> | 0.235 | 308.3 |
Fe2O3 (mp-24972) | <1 1 1> | <0 1 0> | 0.237 | 249.6 |
MgF2 (mp-1249) | <1 1 1> | <1 1 1> | 0.243 | 334.5 |
SiC (mp-8062) | <1 1 1> | <1 1 0> | 0.247 | 195.9 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 1> | 0.247 | 215.1 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 0.249 | 234.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
172 | 43 | 76 | 0 | 0 | 0 |
43 | 235 | 32 | 0 | 0 | 0 |
76 | 32 | 203 | 0 | 0 | 0 |
0 | 0 | 0 | 47 | 0 | 0 |
0 | 0 | 0 | 0 | 113 | 0 |
0 | 0 | 0 | 0 | 0 | 59 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7.2 | -1 | -2.5 | 0 | 0 | 0 |
-1 | 4.5 | -0.3 | 0 | 0 | 0 |
-2.5 | -0.3 | 5.9 | 0 | 0 | 0 |
0 | 0 | 0 | 21.3 | 0 | 0 |
0 | 0 | 0 | 0 | 8.8 | 0 |
0 | 0 | 0 | 0 | 0 | 16.9 |
Shear Modulus GV74 GPa |
Bulk Modulus KV101 GPa |
Shear Modulus GR66 GPa |
Bulk Modulus KR101 GPa |
Shear Modulus GVRH70 GPa |
Bulk Modulus KVRH101 GPa |
Elastic Anisotropy0.64 |
Poisson's Ratio0.22 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Hf2NiP (mp-5918) | 0.3862 | 0.000 | 3 |
Zr2CoP (mp-29152) | 0.4789 | 0.000 | 3 |
Zr2NiP (mp-29153) | 0.4611 | 0.000 | 3 |
Hf2CoP (mp-29154) | 0.3851 | 0.000 | 3 |
Ba2PtAu (mp-675690) | 0.6912 | 0.003 | 3 |
SrCa2In2Ge (mp-619206) | 0.4420 | 0.106 | 4 |
NdGe (mp-663) | 0.0782 | 0.000 | 2 |
PrGe (mp-511) | 0.0974 | 0.000 | 2 |
SmGe (mp-972521) | 0.0728 | 0.000 | 2 |
GdGe (mp-19918) | 0.0799 | 0.000 | 2 |
GdGe (mp-1068001) | 0.0703 | 0.000 | 2 |
Si (mp-1001113) | 0.6823 | 0.488 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sc_sv Si |
Final Energy/Atom-6.7155 eV |
Corrected Energy-26.8621 eV
-26.8621 eV = -26.8621 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)