Final Magnetic Moment0.126 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.067 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. |
Density7.77 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 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.
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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) | <1 0 1> | <0 0 1> | 157.3 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 116.4 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 207.9 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 207.9 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 314.7 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 52.4 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 262.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 314.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 262.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 104.9 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 116.4 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 209.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 157.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 314.7 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 185.8 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 262.2 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 314.7 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 209.8 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 262.2 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 314.7 |
MoS2 (mp-1434) | <1 1 0> | <0 1 1> | 116.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 104.9 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 52.4 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 178.3 |
CdTe (mp-406) | <1 1 0> | <1 0 1> | 185.8 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 157.3 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 314.7 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 104.9 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 1> | 232.9 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 157.3 |
TeO2 (mp-2125) | <0 1 0> | <0 1 0> | 207.9 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 314.7 |
TiO2 (mp-2657) | <1 0 0> | <0 1 1> | 232.9 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 262.2 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 52.4 |
TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 207.9 |
C (mp-66) | <1 0 0> | <0 0 1> | 314.7 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 262.2 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 314.7 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 157.3 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 52.4 |
Mg (mp-153) | <1 1 0> | <0 1 1> | 116.4 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 1 1> | 232.9 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 314.7 |
Mg (mp-153) | <1 1 1> | <0 1 0> | 207.9 |
GaP (mp-2490) | <1 0 0> | <0 1 0> | 207.9 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 262.2 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 209.8 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 157.3 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 314.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
177 | 61 | 68 | 0 | 0 | 0 |
61 | 176 | 52 | 0 | 0 | 0 |
68 | 52 | 169 | 0 | 0 | 0 |
0 | 0 | 0 | 56 | 0 | 0 |
0 | 0 | 0 | 0 | 55 | 0 |
0 | 0 | 0 | 0 | 0 | 39 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7.2 | -1.8 | -2.4 | 0 | 0 | 0 |
-1.8 | 6.7 | -1.3 | 0 | 0 | 0 |
-2.4 | -1.3 | 7.3 | 0 | 0 | 0 |
0 | 0 | 0 | 17.8 | 0 | 0 |
0 | 0 | 0 | 0 | 18.3 | 0 |
0 | 0 | 0 | 0 | 0 | 25.6 |
Shear Modulus GV53 GPa |
Bulk Modulus KV98 GPa |
Shear Modulus GR51 GPa |
Bulk Modulus KR98 GPa |
Shear Modulus GVRH52 GPa |
Bulk Modulus KVRH98 GPa |
Elastic Anisotropy0.12 |
Poisson's Ratio0.27 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TiSnSb (mp-7126) | 0.3920 | 0.000 | 3 |
Nb4CoP (mp-21447) | 0.3380 | 0.044 | 3 |
Nb4SiNi (mp-22396) | 0.4163 | 0.009 | 3 |
Ta4FeP (mp-22444) | 0.3747 | 0.055 | 3 |
Nb4CoSi (mp-10003) | 0.4428 | 0.013 | 3 |
CrSn2 (mp-609) | 0.1487 | 0.137 | 2 |
Cr2B (mp-569424) | 0.1293 | 0.000 | 2 |
Mg2Cu (mp-2481) | 0.0878 | 0.000 | 2 |
NbSn2 (mp-1046) | 0.1510 | 0.000 | 2 |
Mg2Ni (mp-2137) | 0.1645 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: V_pv Sn_d |
Final Energy/Atom-5.7558 eV |
Corrected Energy-69.0695 eV
-69.0695 eV = -69.0695 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)