Final Magnetic Moment0.579 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-1.570 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. |
Density5.80 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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] |
---|---|---|---|---|
DyScO3 (mp-31120) | <1 0 1> | <1 1 -1> | 0.001 | 166.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 -1 0> | 0.002 | 178.4 |
SiC (mp-11714) | <1 0 1> | <0 1 -1> | 0.004 | 162.4 |
Al (mp-134) | <1 0 0> | <1 -1 0> | 0.004 | 178.4 |
TbScO3 (mp-31119) | <1 0 1> | <1 1 -1> | 0.005 | 166.8 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 0.006 | 204.5 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 0.006 | 204.5 |
ZrO2 (mp-2858) | <1 1 0> | <1 -1 0> | 0.009 | 119.0 |
Fe2O3 (mp-24972) | <1 0 0> | <1 0 0> | 0.009 | 142.6 |
PbSe (mp-2201) | <1 1 1> | <0 1 0> | 0.012 | 270.1 |
LaF3 (mp-905) | <1 1 1> | <0 0 1> | 0.012 | 204.5 |
WSe2 (mp-1821) | <1 0 0> | <0 1 0> | 0.012 | 249.4 |
SiC (mp-7631) | <1 0 0> | <1 0 -1> | 0.013 | 94.5 |
GaTe (mp-542812) | <0 0 1> | <1 -1 -1> | 0.014 | 299.5 |
Ga2O3 (mp-886) | <1 0 0> | <0 1 0> | 0.016 | 145.5 |
YAlO3 (mp-3792) | <1 0 0> | <1 -1 -1> | 0.019 | 199.6 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 0.020 | 290.9 |
GaSb (mp-1156) | <1 1 1> | <0 1 0> | 0.020 | 270.1 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 0.020 | 142.6 |
WS2 (mp-224) | <0 0 1> | <1 0 0> | 0.022 | 142.6 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 0.022 | 142.6 |
YVO4 (mp-19133) | <1 1 1> | <1 0 -1> | 0.023 | 251.9 |
WS2 (mp-224) | <1 1 0> | <1 -1 0> | 0.023 | 237.9 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 0.024 | 130.2 |
C (mp-48) | <1 1 1> | <0 1 1> | 0.024 | 200.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 0.025 | 130.2 |
GaP (mp-2490) | <1 1 0> | <1 0 0> | 0.027 | 85.6 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 0.028 | 241.7 |
CdSe (mp-2691) | <1 1 1> | <0 1 0> | 0.028 | 270.1 |
LiAlO2 (mp-3427) | <1 1 0> | <1 -1 -1> | 0.029 | 232.9 |
CaF2 (mp-2741) | <1 1 0> | <1 0 0> | 0.032 | 85.6 |
BaTiO3 (mp-5986) | <0 0 1> | <1 -1 0> | 0.033 | 178.4 |
NdGaO3 (mp-3196) | <0 0 1> | <1 -1 1> | 0.034 | 183.9 |
LiGaO2 (mp-5854) | <1 1 1> | <1 -1 1> | 0.036 | 110.4 |
GdScO3 (mp-5690) | <1 1 0> | <0 1 -1> | 0.038 | 324.8 |
GdScO3 (mp-5690) | <1 0 1> | <1 1 -1> | 0.039 | 166.8 |
GaSe (mp-1943) | <1 1 0> | <1 -1 -1> | 0.040 | 232.9 |
GaTe (mp-542812) | <1 0 -1> | <1 -1 -1> | 0.042 | 299.5 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 0.044 | 130.2 |
BaF2 (mp-1029) | <1 1 1> | <0 1 0> | 0.044 | 270.1 |
BaF2 (mp-1029) | <1 0 0> | <1 -1 -1> | 0.044 | 232.9 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 0.044 | 142.6 |
Ag (mp-124) | <1 0 0> | <1 -1 0> | 0.045 | 208.2 |
Ge (mp-32) | <1 1 1> | <1 0 1> | 0.046 | 291.4 |
GaTe (mp-542812) | <1 0 0> | <1 -1 1> | 0.047 | 220.7 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 0.047 | 260.3 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 0.047 | 130.2 |
ZnO (mp-2133) | <1 1 1> | <1 1 -1> | 0.047 | 125.1 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 0.048 | 167.4 |
GaSe (mp-1943) | <1 0 0> | <0 1 -1> | 0.048 | 135.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
64 | 24 | 23 | 9 | -11 | -1 |
24 | 29 | 18 | 11 | -6 | -5 |
23 | 18 | 104 | 2 | -3 | -8 |
9 | 11 | 2 | 17 | -5 | -1 |
-11 | -6 | -3 | -5 | 11 | 7 |
-1 | -5 | -8 | -1 | 7 | 14 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
30.8 | -22.9 | -4.1 | 7.3 | 38.4 | -28.7 |
-22.9 | 70.4 | -4.9 | -34.8 | -18.8 | 28.4 |
-4.1 | -4.9 | 11.9 | 2.4 | -9 | 10.1 |
7.3 | -34.8 | 2.4 | 88.3 | 45.1 | -26.5 |
38.4 | -18.8 | -9 | 45.1 | 217.9 | -122.1 |
-28.7 | 28.4 | 10.1 | -26.5 | -122.1 | 150.5 |
Shear Modulus GV17 GPa |
Bulk Modulus KV37 GPa |
Shear Modulus GR8 GPa |
Bulk Modulus KR20 GPa |
Shear Modulus GVRH12 GPa |
Bulk Modulus KVRH28 GPa |
Elastic Anisotropy6.84 |
Poisson's Ratio0.31 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cu_pv Au F |
Final Energy/Atom-3.6378 eV |
Corrected Energy-25.4649 eV
-25.4649 eV = -25.4649 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)