Final Magnetic Moment0.001 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-0.023 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom< 0.001 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. |
Density0.81 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi3Mg + Li |
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 MauguinR32 [155] |
HallR 3 2" |
Point Group32 |
Crystal Systemtrigonal |
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] |
---|---|---|---|---|
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.000 | 288.9 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 0.000 | 168.5 |
C (mp-66) | <1 1 1> | <0 0 1> | 0.002 | 288.9 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 0.004 | 144.4 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.004 | 288.9 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.004 | 288.9 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.005 | 168.5 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.005 | 168.5 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 1> | 0.007 | 248.0 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 0.008 | 48.1 |
CsI (mp-614603) | <1 0 0> | <1 0 1> | 0.008 | 248.0 |
ZnO (mp-2133) | <1 0 1> | <0 0 1> | 0.008 | 337.0 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 0.008 | 192.6 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 0.009 | 192.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.009 | 288.9 |
Ni (mp-23) | <1 0 0> | <1 0 1> | 0.012 | 248.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.015 | 168.5 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.016 | 168.5 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 0.017 | 158.1 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 1> | 0.019 | 248.0 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 1> | 0.023 | 248.0 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 0.023 | 144.4 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 1> | 0.025 | 165.3 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 0.026 | 288.9 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 0> | 0.027 | 79.1 |
Ga2O3 (mp-886) | <1 0 1> | <1 1 0> | 0.029 | 137.0 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 0.029 | 216.7 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 0.032 | 144.4 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 0.032 | 361.1 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 1> | 0.033 | 248.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 0.033 | 216.7 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 0 0> | 0.035 | 158.1 |
MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 0.035 | 313.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.038 | 72.2 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 0.041 | 361.1 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 0.041 | 168.5 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 0.043 | 313.0 |
CaF2 (mp-2741) | <1 0 0> | <1 0 1> | 0.044 | 248.0 |
C (mp-66) | <1 0 0> | <0 0 1> | 0.044 | 192.6 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 0.045 | 72.2 |
ZnO (mp-2133) | <1 0 0> | <1 0 0> | 0.047 | 158.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 0.048 | 288.9 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 0.050 | 216.7 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.051 | 24.1 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 0.052 | 313.0 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 0.054 | 72.2 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.055 | 313.0 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 0.056 | 168.5 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.058 | 313.0 |
ZnO (mp-2133) | <1 1 0> | <1 0 0> | 0.059 | 237.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
29 | 18 | 5 | -0 | 0 | 0 |
18 | 29 | 5 | 0 | 0 | 0 |
5 | 5 | 43 | 0 | 0 | 0 |
-0 | 0 | 0 | 6 | 0 | 0 |
0 | 0 | 0 | 0 | 6 | -0 |
0 | 0 | 0 | 0 | -0 | 5 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
59.3 | -37.6 | -2.4 | 4.7 | 0 | 0 |
-37.6 | 59.3 | -2.4 | -4.7 | 0 | 0 |
-2.4 | -2.4 | 24.1 | 0 | 0 | 0 |
4.7 | -4.7 | 0 | 178 | 0 | 0 |
0 | 0 | 0 | 0 | 178 | 9.4 |
0 | 0 | 0 | 0 | 9.4 | 193.6 |
Shear Modulus GV8 GPa |
Bulk Modulus KV17 GPa |
Shear Modulus GR6 GPa |
Bulk Modulus KR17 GPa |
Shear Modulus GVRH7 GPa |
Bulk Modulus KVRH17 GPa |
Elastic Anisotropy1.45 |
Poisson's Ratio0.32 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.2600 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.2122 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.4051 | 0.193 | 4 |
BaSr3 (mp-984699) | 0.0042 | 0.025 | 2 |
Mg5Sn (mp-1094199) | 0.0041 | 0.057 | 2 |
SnPb (mp-972692) | 0.0048 | 0.046 | 2 |
MgAg3 (mp-864934) | 0.0038 | 0.000 | 2 |
Cu (mp-989782) | 0.0053 | 0.008 | 1 |
Pb (mp-20745) | 0.0070 | 0.014 | 1 |
Ar (mp-568145) | 0.0078 | 0.000 | 1 |
Ni (mp-10257) | 0.0089 | 0.026 | 1 |
Ba (mp-56) | 0.0061 | 0.016 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Mg_pv |
Final Energy/Atom-1.8800 eV |
Corrected Energy-11.2801 eV
-11.2801 eV = -11.2801 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)