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 OrderingUnknown |
Formation Energy / Atom-0.259 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. |
Density8.72 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.008 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 MauguinPnnm [58] |
Hall-P 2 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
sign indicates spin ↑ ↓
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.
Apply Gaussian smoothing:
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] |
---|---|---|---|---|
PbS (mp-21276) | <1 0 0> | <1 0 1> | 0.022 | 180.4 |
ZrO2 (mp-2858) | <1 1 -1> | <0 0 1> | 0.029 | 136.1 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 0.031 | 152.5 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 0.032 | 284.8 |
GaP (mp-2490) | <1 1 1> | <0 1 0> | 0.042 | 261.4 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 0.043 | 250.4 |
TiO2 (mp-390) | <1 1 0> | <0 1 0> | 0.045 | 261.4 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 1> | 0.060 | 225.5 |
Al2O3 (mp-1143) | <1 0 1> | <0 1 1> | 0.065 | 262.8 |
SrTiO3 (mp-4651) | <1 0 0> | <0 1 1> | 0.074 | 87.6 |
CaF2 (mp-2741) | <1 1 1> | <0 1 0> | 0.075 | 261.4 |
YAlO3 (mp-3792) | <1 0 1> | <0 1 1> | 0.077 | 146.0 |
ZrO2 (mp-2858) | <1 1 1> | <1 0 0> | 0.081 | 203.4 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 1 0> | 0.105 | 230.8 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 0.107 | 239.6 |
YAlO3 (mp-3792) | <0 1 0> | <0 1 1> | 0.108 | 116.8 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 0.109 | 58.4 |
YAlO3 (mp-3792) | <1 0 0> | <0 1 0> | 0.112 | 239.6 |
Si (mp-149) | <1 1 1> | <0 1 0> | 0.126 | 261.4 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 0.135 | 261.4 |
LiNbO3 (mp-3731) | <1 1 1> | <0 1 1> | 0.144 | 262.8 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 0.159 | 77.8 |
ZrO2 (mp-2858) | <1 1 0> | <0 1 0> | 0.168 | 283.2 |
CdWO4 (mp-19387) | <1 1 0> | <0 1 0> | 0.180 | 283.2 |
C (mp-48) | <1 0 1> | <0 1 0> | 0.180 | 239.6 |
BN (mp-984) | <1 0 1> | <0 1 0> | 0.188 | 239.6 |
Ni (mp-23) | <1 0 0> | <0 1 0> | 0.189 | 196.1 |
ZnO (mp-2133) | <1 1 1> | <1 1 1> | 0.196 | 250.4 |
LaF3 (mp-905) | <1 0 0> | <1 0 1> | 0.209 | 270.6 |
WS2 (mp-224) | <1 0 0> | <0 0 1> | 0.209 | 136.1 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 0.225 | 136.1 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 0.225 | 155.5 |
Mg (mp-153) | <1 0 1> | <0 1 0> | 0.233 | 152.5 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 0.236 | 233.3 |
Al2O3 (mp-1143) | <0 0 1> | <1 1 0> | 0.244 | 323.1 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 1> | 0.259 | 45.1 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 0.259 | 283.2 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 0.276 | 174.3 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 0.278 | 233.3 |
TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 0.285 | 348.6 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 0.287 | 175.0 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 0.292 | 175.0 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 1 0> | 0.296 | 230.8 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 0.299 | 155.5 |
CaF2 (mp-2741) | <1 1 0> | <0 1 1> | 0.300 | 87.6 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 0.305 | 330.5 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 0.310 | 330.5 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.317 | 252.8 |
Al2O3 (mp-1143) | <1 0 0> | <0 0 1> | 0.322 | 311.1 |
NdGaO3 (mp-3196) | <0 1 1> | <0 1 0> | 0.339 | 261.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
223 | 82 | 70 | 0 | 0 | 0 |
82 | 273 | 31 | 0 | 0 | 0 |
70 | 31 | 193 | 0 | 0 | 0 |
0 | 0 | 0 | 43 | 0 | 0 |
0 | 0 | 0 | 0 | 87 | 0 |
0 | 0 | 0 | 0 | 0 | 110 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.6 | -1.5 | -1.8 | 0 | 0 | 0 |
-1.5 | 4.1 | -0.1 | 0 | 0 | 0 |
-1.8 | -0.1 | 5.8 | 0 | 0 | 0 |
0 | 0 | 0 | 23.1 | 0 | 0 |
0 | 0 | 0 | 0 | 11.5 | 0 |
0 | 0 | 0 | 0 | 0 | 9.1 |
Shear Modulus GV82 GPa |
Bulk Modulus KV117 GPa |
Shear Modulus GR73 GPa |
Bulk Modulus KR114 GPa |
Shear Modulus GVRH77 GPa |
Bulk Modulus KVRH116 GPa |
Elastic Anisotropy0.67 |
Poisson's Ratio0.23 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points45 |
U Values-- |
PseudopotentialsVASP PAW: Ru_pv Sb |
Final Energy/Atom-6.0979 eV |
Corrected Energy-36.5872 eV
-36.5872 eV = -36.5872 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)