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-0.042 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.018 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. |
Density1.46 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiMg2 |
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 MauguinC2/m [12] |
Hall-C 2y |
Point Group2/m |
Crystal Systemmonoclinic |
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%)
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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] |
---|---|---|---|---|
Fe2O3 (mp-24972) | <0 0 1> | <1 0 0> | 0.000 | 366.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 -1> | 0.001 | 261.6 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 -1> | 0.003 | 261.6 |
Ni (mp-23) | <1 1 1> | <1 0 1> | 0.006 | 254.6 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 0.006 | 219.6 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 0.007 | 268.4 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 0.007 | 336.4 |
Si (mp-149) | <1 1 0> | <1 0 -1> | 0.008 | 336.4 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 0> | 0.011 | 221.3 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 -1> | 0.012 | 112.1 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 -1> | 0.013 | 261.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 -1> | 0.015 | 186.9 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 0.016 | 219.6 |
Cu (mp-30) | <1 1 1> | <1 0 0> | 0.020 | 366.0 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 0.025 | 317.2 |
YVO4 (mp-19133) | <0 0 1> | <1 1 0> | 0.026 | 155.4 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 0.027 | 203.7 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 0.030 | 317.2 |
WS2 (mp-224) | <0 0 1> | <1 0 -1> | 0.030 | 336.4 |
MoS2 (mp-1434) | <0 0 1> | <1 0 -1> | 0.030 | 336.4 |
Cu (mp-30) | <1 1 0> | <1 0 0> | 0.030 | 73.2 |
CdWO4 (mp-19387) | <1 1 0> | <1 0 0> | 0.030 | 122.0 |
Cu (mp-30) | <1 0 0> | <1 1 0> | 0.031 | 77.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 0.036 | 122.0 |
Mg (mp-153) | <0 0 1> | <1 0 -1> | 0.037 | 336.4 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 -1> | 0.037 | 186.9 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 0.039 | 292.8 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 0.039 | 122.0 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.040 | 219.6 |
C (mp-66) | <1 1 0> | <1 0 0> | 0.042 | 73.2 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 0.043 | 170.8 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 0.044 | 170.8 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 0.045 | 195.2 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.045 | 219.6 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 0.047 | 317.2 |
TiO2 (mp-2657) | <1 1 1> | <1 0 -1> | 0.047 | 261.6 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 0> | 0.047 | 341.6 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.050 | 195.2 |
C (mp-48) | <1 1 1> | <1 0 -1> | 0.050 | 336.4 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 0.052 | 170.8 |
ZnO (mp-2133) | <0 0 1> | <1 0 0> | 0.056 | 170.8 |
Al2O3 (mp-1143) | <1 0 1> | <1 0 0> | 0.056 | 195.2 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.056 | 195.2 |
CdWO4 (mp-19387) | <1 0 0> | <1 0 0> | 0.059 | 341.6 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 -1> | 0.059 | 261.6 |
Al2O3 (mp-1143) | <0 0 1> | <0 1 0> | 0.059 | 295.0 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 0.060 | 219.6 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.063 | 195.2 |
C (mp-66) | <1 0 0> | <1 1 0> | 0.064 | 77.7 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 0.065 | 146.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
44 | 20 | 26 | 0 | -0 | 0 |
20 | 38 | 29 | 0 | -1 | 0 |
26 | 29 | 35 | 0 | -1 | 0 |
0 | 0 | 0 | 37 | 0 | 0 |
-0 | -1 | -1 | 0 | 37 | 0 |
0 | 0 | 0 | 0 | 0 | 30 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
42.9 | 6.3 | -37.8 | 0 | -0.6 | 0 |
6.3 | 70 | -62.7 | 0 | -0.5 | 0 |
-37.8 | -62.7 | 109.5 | 0 | 1.7 | 0 |
0 | 0 | 0 | 27.2 | 0 | 0 |
-0.6 | -0.5 | 1.7 | 0 | 27.1 | 0 |
0 | 0 | 0 | 0 | 0 | 33.4 |
Shear Modulus GV24 GPa |
Bulk Modulus KV30 GPa |
Shear Modulus GR10 GPa |
Bulk Modulus KR30 GPa |
Shear Modulus GVRH17 GPa |
Bulk Modulus KVRH30 GPa |
Elastic Anisotropy7.00 |
Poisson's Ratio0.26 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MnGaNi2 (mp-606675) | 0.5708 | 0.268 | 3 |
Zn3Ga4Pd7 (mp-30662) | 0.7329 | 0.018 | 3 |
MnGaNi2 (mp-604537) | 0.4676 | 0.029 | 3 |
Na5LiN2 (mp-568700) | 0.7249 | 0.478 | 3 |
YMg5 (mp-981252) | 0.4699 | 0.051 | 2 |
LiMg (mp-976262) | 0.3858 | 0.028 | 2 |
LiMg (mp-976244) | 0.4498 | 0.019 | 2 |
Zr2Pd (mp-266) | 0.5571 | 0.000 | 2 |
La2Mg (mp-1094177) | 0.5111 | 0.030 | 2 |
Rb (mp-656615) | 0.7174 | 0.023 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Mg_pv |
Final Energy/Atom-1.7429 eV |
Corrected Energy-10.4572 eV
-10.4572 eV = -10.4572 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)