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-0.405 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. |
Density4.03 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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Al2O3 (mp-1143) | <1 0 0> | <0 0 1> | 0.000 | 63.0 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 0.019 | 268.6 |
ZnO (mp-2133) | <1 0 1> | <0 0 1> | 0.019 | 157.6 |
BN (mp-984) | <1 1 1> | <1 1 0> | 0.028 | 237.2 |
TiO2 (mp-2657) | <0 0 1> | <1 0 1> | 0.035 | 171.8 |
BN (mp-984) | <0 0 1> | <1 0 1> | 0.038 | 114.6 |
GdScO3 (mp-5690) | <0 0 1> | <0 1 0> | 0.043 | 350.6 |
BN (mp-984) | <1 0 1> | <0 0 1> | 0.043 | 220.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 0.047 | 210.4 |
LiAlO2 (mp-3427) | <1 0 0> | <0 1 1> | 0.049 | 330.0 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 0.049 | 105.2 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 0.053 | 286.4 |
Cu (mp-30) | <1 0 0> | <0 1 0> | 0.056 | 105.2 |
Ni (mp-23) | <1 0 0> | <0 1 0> | 0.058 | 210.4 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 0.065 | 105.2 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 0.066 | 70.1 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.073 | 296.5 |
Al (mp-134) | <1 0 0> | <0 1 0> | 0.075 | 210.4 |
TbScO3 (mp-31119) | <0 0 1> | <0 1 0> | 0.080 | 350.6 |
TiO2 (mp-390) | <0 0 1> | <0 1 0> | 0.082 | 175.3 |
SiC (mp-11714) | <1 0 1> | <1 0 1> | 0.085 | 229.1 |
WS2 (mp-224) | <1 0 1> | <0 1 0> | 0.098 | 140.3 |
BaTiO3 (mp-5986) | <0 0 1> | <0 1 0> | 0.103 | 210.4 |
MgF2 (mp-1249) | <1 1 1> | <1 0 0> | 0.114 | 239.1 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.115 | 296.5 |
LiGaO2 (mp-5854) | <1 0 1> | <1 1 0> | 0.115 | 177.9 |
LiAlO2 (mp-3427) | <1 0 1> | <1 1 0> | 0.121 | 296.5 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 0.122 | 220.6 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 0.124 | 237.2 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.130 | 157.6 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.130 | 157.6 |
TbScO3 (mp-31119) | <1 0 1> | <0 1 0> | 0.133 | 280.5 |
MoSe2 (mp-1634) | <0 0 1> | <0 1 0> | 0.134 | 105.2 |
WSe2 (mp-1821) | <0 0 1> | <0 1 0> | 0.135 | 105.2 |
MgF2 (mp-1249) | <1 1 0> | <1 0 0> | 0.138 | 143.5 |
GdScO3 (mp-5690) | <0 1 0> | <1 1 0> | 0.138 | 177.9 |
C (mp-48) | <1 1 1> | <1 1 0> | 0.139 | 237.2 |
GdScO3 (mp-5690) | <1 0 1> | <0 1 0> | 0.146 | 280.5 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 0.147 | 143.5 |
TeO2 (mp-2125) | <1 1 0> | <1 1 0> | 0.158 | 296.5 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 0.158 | 315.6 |
GdScO3 (mp-5690) | <1 1 1> | <1 0 0> | 0.169 | 143.5 |
BN (mp-984) | <1 0 0> | <1 1 1> | 0.172 | 134.3 |
CdWO4 (mp-19387) | <1 0 1> | <0 1 0> | 0.175 | 175.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 0.176 | 350.6 |
SiC (mp-11714) | <1 0 0> | <0 1 0> | 0.177 | 350.6 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 0.178 | 280.5 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 0.183 | 315.2 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.189 | 237.2 |
GdScO3 (mp-5690) | <0 1 1> | <0 1 1> | 0.193 | 330.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
193 | 79 | 73 | 0 | 0 | 0 |
79 | 202 | 67 | 0 | 0 | 0 |
73 | 67 | 188 | 0 | 0 | 0 |
0 | 0 | 0 | 79 | 0 | 0 |
0 | 0 | 0 | 0 | 66 | 0 |
0 | 0 | 0 | 0 | 0 | 64 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.7 | -2 | -1.9 | 0 | 0 | 0 |
-2 | 6.2 | -1.4 | 0 | 0 | 0 |
-1.9 | -1.4 | 6.6 | 0 | 0 | 0 |
0 | 0 | 0 | 12.6 | 0 | 0 |
0 | 0 | 0 | 0 | 15.3 | 0 |
0 | 0 | 0 | 0 | 0 | 15.5 |
Shear Modulus GV66 GPa |
Bulk Modulus KV113 GPa |
Shear Modulus GR65 GPa |
Bulk Modulus KR113 GPa |
Shear Modulus GVRH66 GPa |
Bulk Modulus KVRH113 GPa |
Elastic Anisotropy0.06 |
Poisson's Ratio0.26 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
GdMnGe (mp-613677) | 0.6244 | 0.176 | 3 |
MgNi2P (mp-17942) | 0.6687 | 0.000 | 3 |
NbCoTe2 (mp-571471) | 0.6807 | 0.000 | 3 |
Ba2LaI7 (mp-755770) | 0.6727 | 0.064 | 3 |
Ba2YF7 (mp-753793) | 0.6626 | 0.049 | 3 |
SrCa2In2Ge (mp-619206) | 0.7444 | 0.106 | 4 |
SmF3 (mp-7384) | 0.4929 | 0.000 | 2 |
In3Ir (mp-636498) | 0.2254 | 0.000 | 2 |
HoF3 (mp-561877) | 0.3323 | 0.000 | 2 |
TbF3 (mp-11347) | 0.3418 | 0.000 | 2 |
EuF3 (mp-19908) | 0.3903 | 0.206 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Al Ni_pv |
Final Energy/Atom-4.6591 eV |
Corrected Energy-74.5461 eV
-74.5461 eV = -74.5461 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)