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-2.080 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.378 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. |
Density3.08 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMgCO3 |
Band Gap5.194 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 MauguinC2221 [20] |
HallC 2c 2 |
Point Group222 |
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.
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] |
---|---|---|---|---|
MgF2 (mp-1249) | <0 0 1> | <1 1 1> | -0.258 | 311.9 |
Fe2O3 (mp-24972) | <1 1 1> | <0 0 1> | -0.245 | 247.9 |
ZrO2 (mp-2858) | <0 1 1> | <1 1 1> | -0.113 | 311.9 |
WS2 (mp-224) | <1 0 1> | <1 1 1> | -0.051 | 187.1 |
Mg (mp-153) | <1 0 0> | <1 0 1> | -0.008 | 117.2 |
ZnO (mp-2133) | <1 0 0> | <1 0 1> | 0.001 | 175.8 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 0.004 | 151.4 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 0.006 | 340.7 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 0.008 | 227.1 |
SrTiO3 (mp-4651) | <0 0 1> | <0 1 0> | 0.012 | 277.8 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 0.012 | 151.4 |
Si (mp-149) | <1 1 0> | <1 1 0> | 0.013 | 340.7 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 0.014 | 340.7 |
CaF2 (mp-2741) | <1 1 0> | <1 1 0> | 0.014 | 340.7 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 0> | 0.015 | 265.0 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 0.016 | 149.6 |
LiAlO2 (mp-3427) | <1 0 1> | <1 1 0> | 0.020 | 340.7 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 1 0> | 0.021 | 151.4 |
GdScO3 (mp-5690) | <0 0 1> | <0 1 0> | 0.023 | 64.1 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 0.024 | 312.4 |
BaTiO3 (mp-5986) | <1 0 1> | <0 1 1> | 0.025 | 162.0 |
YAlO3 (mp-3792) | <1 0 0> | <1 0 0> | 0.026 | 281.2 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 0.029 | 235.1 |
NdGaO3 (mp-3196) | <0 0 1> | <0 1 0> | 0.031 | 277.8 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.031 | 75.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 0> | 0.033 | 75.7 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 1> | 0.034 | 234.4 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 0.036 | 363.3 |
BN (mp-984) | <1 1 0> | <0 1 0> | 0.037 | 299.2 |
LaF3 (mp-905) | <0 0 1> | <1 1 0> | 0.037 | 227.1 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 0.038 | 75.7 |
SiC (mp-11714) | <1 0 0> | <1 1 0> | 0.042 | 189.3 |
MgF2 (mp-1249) | <1 0 0> | <0 1 1> | 0.043 | 216.0 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 0> | 0.043 | 189.3 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 0.043 | 117.2 |
ZrO2 (mp-2858) | <0 1 0> | <1 1 0> | 0.046 | 113.6 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 0.046 | 265.0 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.047 | 247.9 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 0.047 | 113.6 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.048 | 247.9 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 0.050 | 113.6 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 0.050 | 113.6 |
ZrO2 (mp-2858) | <1 0 1> | <1 1 0> | 0.050 | 340.7 |
Ga2O3 (mp-886) | <1 0 0> | <0 1 1> | 0.051 | 54.0 |
GdScO3 (mp-5690) | <1 0 1> | <0 1 0> | 0.051 | 171.0 |
WSe2 (mp-1821) | <0 0 1> | <0 1 0> | 0.054 | 192.3 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 0.054 | 113.6 |
MgO (mp-1265) | <1 1 1> | <1 1 0> | 0.054 | 189.3 |
MoSe2 (mp-1634) | <0 0 1> | <0 1 0> | 0.054 | 192.3 |
LaF3 (mp-905) | <1 0 1> | <0 1 0> | 0.054 | 213.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
241 | 54 | 86 | 0 | 0 | 0 |
54 | 231 | 11 | 0 | 0 | 0 |
86 | 11 | 104 | 0 | 0 | 0 |
0 | 0 | 0 | 15 | 0 | 0 |
0 | 0 | 0 | 0 | 33 | 0 |
0 | 0 | 0 | 0 | 0 | -126 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.2 | -1.2 | -5 | 0 | 0 | 0 |
-1.2 | 4.6 | 0.5 | 0 | 0 | 0 |
-5 | 0.5 | 13.7 | 0 | 0 | 0 |
0 | 0 | 0 | 67.9 | 0 | 0 |
0 | 0 | 0 | 0 | 30.2 | 0 |
0 | 0 | 0 | 0 | 0 | -8 |
Shear Modulus GV13 GPa |
Bulk Modulus KV97 GPa |
Shear Modulus GR38 GPa |
Bulk Modulus KR76 GPa |
Shear Modulus GVRH26 GPa |
Bulk Modulus KVRH87 GPa |
Elastic Anisotropy-3.06 |
Poisson's Ratio0.37 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Gd2As4O11 (mp-767404) | 0.5972 | 0.090 | 3 |
CaCO3 (mp-548403) | 0.4021 | 0.310 | 3 |
ZrB2O5 (mp-559571) | 0.6191 | 0.000 | 3 |
Li2Cr2O7 (mp-772272) | 0.5560 | 0.087 | 3 |
V2Pb2O7 (mp-25796) | 0.6148 | 0.000 | 3 |
LiBiP2O7 (mp-759122) | 0.6533 | 0.083 | 4 |
NaEuP2O7 (mp-6272) | 0.6669 | 0.000 | 4 |
Ba2CuGe2O7 (mp-22067) | 0.7035 | 0.019 | 4 |
LiMn(PO3)3 (mp-762713) | 0.6847 | 0.075 | 4 |
VAgTeO5 (mp-645743) | 0.6671 | 0.013 | 4 |
CaBePO4F (mp-6899) | 0.5526 | 0.006 | 5 |
TlZnSClO4 (mp-23146) | 0.7498 | 0.000 | 5 |
RbZnSClO4 (mp-559540) | 0.7396 | 0.000 | 5 |
CsBaLiP2O7 (mp-1019708) | 0.7040 | 0.000 | 5 |
CaSiBHO5 (mp-554371) | 0.6415 | 0.001 | 5 |
NaCaBeSi2O6F (mp-560721) | 0.7263 | 0.000 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv C O |
Final Energy/Atom-6.7928 eV |
Corrected Energy-72.1421 eV
-72.1421 eV = -67.9284 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction)
|
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)