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-0.610 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. |
Density8.30 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.
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Al (mp-134) | <1 1 0> | <0 1 1> | 0.002 | 207.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 0.003 | 207.2 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 0.003 | 115.9 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 1 0> | 0.008 | 284.2 |
TiO2 (mp-2657) | <1 1 1> | <1 0 1> | 0.019 | 203.4 |
LiAlO2 (mp-3427) | <1 1 1> | <1 0 0> | 0.021 | 271.7 |
LiAlO2 (mp-3427) | <1 0 1> | <1 1 0> | 0.037 | 170.5 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 0.055 | 90.6 |
Bi2Se3 (mp-541837) | <1 0 0> | <0 1 1> | 0.059 | 124.3 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 0.064 | 115.9 |
LaF3 (mp-905) | <1 1 1> | <0 0 1> | 0.067 | 208.6 |
Au (mp-81) | <1 1 0> | <0 1 1> | 0.068 | 124.3 |
Bi2Se3 (mp-541837) | <1 0 1> | <0 0 1> | 0.068 | 254.9 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 0.071 | 162.2 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 0.073 | 185.4 |
Cu (mp-30) | <1 1 0> | <0 1 0> | 0.073 | 240.5 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 0.080 | 90.6 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 0.085 | 162.2 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 0.085 | 162.2 |
ZrO2 (mp-2858) | <1 1 0> | <0 1 0> | 0.090 | 240.5 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 0.098 | 185.4 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.098 | 69.5 |
YAlO3 (mp-3792) | <0 1 0> | <0 1 0> | 0.098 | 274.9 |
Si (mp-149) | <1 0 0> | <1 0 0> | 0.101 | 90.6 |
ZnO (mp-2133) | <1 0 0> | <0 1 1> | 0.101 | 207.2 |
SiC (mp-11714) | <1 1 1> | <0 1 1> | 0.102 | 165.8 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 0.102 | 92.7 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 0.105 | 45.3 |
TiO2 (mp-2657) | <1 0 1> | <1 0 1> | 0.105 | 50.9 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 0.106 | 90.6 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 0.110 | 124.3 |
GaTe (mp-542812) | <1 0 -1> | <0 0 1> | 0.114 | 231.7 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 0.115 | 290.1 |
Ni (mp-23) | <1 0 0> | <1 1 0> | 0.120 | 170.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 0.122 | 208.6 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 0.129 | 162.2 |
ZrO2 (mp-2858) | <1 0 1> | <1 1 0> | 0.135 | 170.5 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 0.136 | 226.4 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 0.137 | 34.4 |
ZrO2 (mp-2858) | <1 1 -1> | <1 1 1> | 0.143 | 184.1 |
ZrO2 (mp-2858) | <1 0 -1> | <0 0 1> | 0.145 | 254.9 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 0.147 | 181.1 |
BaTiO3 (mp-5986) | <1 1 1> | <0 1 0> | 0.148 | 171.8 |
Ag (mp-124) | <1 1 0> | <0 1 1> | 0.150 | 124.3 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 0.153 | 226.4 |
Cu (mp-30) | <1 0 0> | <0 1 1> | 0.155 | 290.1 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 0.160 | 124.3 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.163 | 69.5 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.164 | 69.5 |
LiAlO2 (mp-3427) | <1 1 0> | <0 1 1> | 0.165 | 331.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
204 | 54 | 89 | 0 | 0 | 0 |
54 | 179 | 105 | 0 | 0 | 0 |
89 | 105 | 156 | 0 | 0 | 0 |
0 | 0 | 0 | 61 | 0 | 0 |
0 | 0 | 0 | 0 | 56 | 0 |
0 | 0 | 0 | 0 | 0 | 20 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.6 | 0.4 | -4 | 0 | 0 | 0 |
0.4 | 9.3 | -6.4 | 0 | 0 | 0 |
-4 | -6.4 | 13 | 0 | 0 | 0 |
0 | 0 | 0 | 16.4 | 0 | 0 |
0 | 0 | 0 | 0 | 17.8 | 0 |
0 | 0 | 0 | 0 | 0 | 50.1 |
Shear Modulus GV47 GPa |
Bulk Modulus KV115 GPa |
Shear Modulus GR37 GPa |
Bulk Modulus KR115 GPa |
Shear Modulus GVRH42 GPa |
Bulk Modulus KVRH115 GPa |
Elastic Anisotropy1.37 |
Poisson's Ratio0.34 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LaMg6Bi (mp-1099320) | 0.5481 | 0.187 | 3 |
RbCaMg6 (mp-1099112) | 0.5463 | 0.278 | 3 |
CaZn3 (mp-1039262) | 0.4859 | 0.062 | 2 |
PmZn3 (mp-862732) | 0.4873 | 0.000 | 2 |
PrGa3 (mp-862756) | 0.4896 | 0.000 | 2 |
AcAg3 (mp-865950) | 0.4866 | 0.000 | 2 |
InPd2 (mp-22646) | 0.3212 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Pd |
Final Energy/Atom-4.5935 eV |
Corrected Energy-55.1214 eV
-55.1214 eV = -55.1214 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)