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-0.986 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. |
Density7.66 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 |
Topological ClassificationSM*
|
SubclassificationES†
|
Crossing TypePlane
|
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] |
---|---|---|---|---|
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 0.017 | 116.4 |
TiO2 (mp-2657) | <1 1 1> | <0 1 0> | 0.017 | 204.0 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 0.019 | 323.0 |
LiAlO2 (mp-3427) | <1 1 1> | <0 1 0> | 0.022 | 163.2 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 0.023 | 326.3 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 0.024 | 258.2 |
CaF2 (mp-2741) | <1 0 0> | <0 1 0> | 0.024 | 122.4 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 0.024 | 116.4 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 1> | 0.024 | 168.9 |
CdWO4 (mp-19387) | <1 1 1> | <0 0 1> | 0.031 | 155.2 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 0.034 | 116.4 |
Al (mp-134) | <1 1 0> | <1 0 0> | 0.040 | 206.6 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 0.049 | 77.6 |
Mg (mp-153) | <0 0 1> | <0 1 0> | 0.051 | 122.4 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 0.054 | 122.4 |
YAlO3 (mp-3792) | <0 1 1> | <1 0 1> | 0.061 | 193.8 |
SrTiO3 (mp-4651) | <1 1 0> | <0 0 1> | 0.061 | 310.5 |
GaP (mp-2490) | <1 0 0> | <0 1 0> | 0.062 | 122.4 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 1> | 0.064 | 258.4 |
CsI (mp-614603) | <1 0 0> | <0 0 1> | 0.083 | 310.5 |
InP (mp-20351) | <1 1 1> | <1 0 0> | 0.084 | 309.9 |
PbS (mp-21276) | <1 1 1> | <1 0 0> | 0.091 | 309.9 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 0.095 | 122.4 |
WS2 (mp-224) | <0 0 1> | <0 1 0> | 0.096 | 122.4 |
Mg (mp-153) | <1 1 1> | <0 1 0> | 0.100 | 122.4 |
TbScO3 (mp-31119) | <0 1 1> | <0 1 0> | 0.100 | 163.2 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 0> | 0.104 | 154.9 |
MgF2 (mp-1249) | <1 0 0> | <1 0 1> | 0.119 | 129.2 |
Fe2O3 (mp-24972) | <1 0 0> | <0 1 1> | 0.119 | 281.5 |
MgF2 (mp-1249) | <0 0 1> | <0 1 0> | 0.126 | 326.3 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 0.134 | 194.0 |
TeO2 (mp-2125) | <0 1 1> | <0 1 1> | 0.135 | 225.2 |
SrTiO3 (mp-4651) | <0 0 1> | <0 1 0> | 0.136 | 122.4 |
TeO2 (mp-2125) | <0 1 0> | <0 1 0> | 0.137 | 204.0 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 0.138 | 310.5 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 1> | 0.140 | 56.3 |
CdWO4 (mp-19387) | <1 0 1> | <1 1 0> | 0.142 | 131.6 |
TiO2 (mp-2657) | <1 0 0> | <1 0 1> | 0.145 | 193.8 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 0.149 | 122.4 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 1> | 0.158 | 225.2 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 0.163 | 194.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 0.164 | 122.4 |
BN (mp-984) | <1 0 1> | <1 1 1> | 0.178 | 305.6 |
Cu (mp-30) | <1 0 0> | <0 1 1> | 0.184 | 225.2 |
SrTiO3 (mp-4651) | <1 0 1> | <0 1 0> | 0.185 | 163.2 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 0.196 | 329.1 |
WS2 (mp-224) | <1 1 0> | <0 0 1> | 0.198 | 77.6 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 0.198 | 163.2 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 0.201 | 168.9 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 0.201 | 329.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
224 | 101 | 83 | 0 | 0 | 0 |
101 | 182 | 93 | 0 | 0 | 0 |
83 | 93 | 182 | 0 | 0 | 0 |
0 | 0 | 0 | 58 | 0 | 0 |
0 | 0 | 0 | 0 | 41 | 0 |
0 | 0 | 0 | 0 | 0 | 51 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.2 | -2.7 | -1.5 | 0 | 0 | 0 |
-2.7 | 8.6 | -3.2 | 0 | 0 | 0 |
-1.5 | -3.2 | 7.8 | 0 | 0 | 0 |
0 | 0 | 0 | 17.2 | 0 | 0 |
0 | 0 | 0 | 0 | 24.5 | 0 |
0 | 0 | 0 | 0 | 0 | 19.8 |
Shear Modulus GV51 GPa |
Bulk Modulus KV127 GPa |
Shear Modulus GR49 GPa |
Bulk Modulus KR126 GPa |
Shear Modulus GVRH50 GPa |
Bulk Modulus KVRH126 GPa |
Elastic Anisotropy0.14 |
Poisson's Ratio0.33 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CeGaPd2 (mp-639863) | 0.2809 | 0.000 | 3 |
MgNi2P (mp-17942) | 0.2430 | 0.000 | 3 |
YbSiPt2 (mp-864645) | 0.2088 | 0.000 | 3 |
ErSiPd2 (mp-3352) | 0.0948 | 0.000 | 3 |
ErGePd2 (mp-20819) | 0.2709 | 0.000 | 3 |
TbH3 (mp-982384) | 0.5906 | 0.000 | 2 |
YH3 (mp-23706) | 0.5671 | 0.000 | 2 |
NdH3 (mp-976578) | 0.6028 | 0.000 | 2 |
MgSi (mp-1073754) | 0.5881 | 0.157 | 2 |
GdH3 (mp-505686) | 0.5944 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Y_sv Si Pd |
Final Energy/Atom-6.5464 eV |
Corrected Energy-104.7421 eV
Uncorrected energy = -104.7421 eV
Corrected energy = -104.7421 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)