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 / Atom0.022 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.022 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. |
Density1.76 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMg |
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 MauguinIm3m [229] |
Hall-I 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
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] |
---|---|---|---|---|
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | -0.092 | 192.2 |
Mg (mp-153) | <1 1 0> | <1 0 0> | -0.070 | 115.3 |
InP (mp-20351) | <1 1 1> | <1 0 0> | -0.046 | 307.5 |
CdS (mp-672) | <0 0 1> | <1 0 0> | -0.045 | 76.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | -0.023 | 76.9 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | -0.014 | 230.6 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | -0.010 | 89.7 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | -0.003 | 115.3 |
LaF3 (mp-905) | <0 0 1> | <1 0 0> | -0.002 | 230.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | -0.001 | 281.8 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 0.000 | 155.3 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.000 | 64.1 |
Si (mp-149) | <1 1 1> | <1 1 1> | 0.000 | 155.3 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.001 | 54.4 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 0.001 | 163.1 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.002 | 12.8 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.002 | 320.3 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.002 | 18.1 |
C (mp-66) | <1 1 1> | <1 1 1> | 0.002 | 22.2 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.003 | 64.1 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 0.004 | 115.3 |
CaCO3 (mp-3953) | <0 0 1> | <1 1 1> | 0.005 | 22.2 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 0.006 | 54.4 |
CdSe (mp-2691) | <1 1 1> | <1 1 1> | 0.006 | 66.6 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.006 | 115.3 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 0.007 | 54.4 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 0.007 | 88.8 |
LiAlO2 (mp-3427) | <1 1 1> | <1 0 0> | 0.007 | 217.8 |
ZnTe (mp-2176) | <1 1 1> | <1 1 1> | 0.007 | 66.6 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 0.008 | 76.9 |
WS2 (mp-224) | <1 0 1> | <1 0 0> | 0.008 | 230.6 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 0.010 | 54.4 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 0.010 | 54.4 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 0.011 | 66.6 |
Ge (mp-32) | <1 1 1> | <1 1 0> | 0.012 | 289.9 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 0.012 | 115.3 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 0.012 | 54.4 |
CaCO3 (mp-3953) | <1 0 1> | <1 0 0> | 0.013 | 89.7 |
GaSb (mp-1156) | <1 1 1> | <1 1 1> | 0.013 | 66.6 |
PbS (mp-21276) | <1 1 1> | <1 0 0> | 0.013 | 307.5 |
YAlO3 (mp-3792) | <0 1 1> | <1 0 0> | 0.014 | 192.2 |
BaTiO3 (mp-5986) | <1 1 1> | <1 1 0> | 0.014 | 144.9 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 0.014 | 192.2 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 0.016 | 192.2 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 0.017 | 269.0 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 0.019 | 64.1 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 1> | 0.021 | 66.6 |
WSe2 (mp-1821) | <0 0 1> | <1 1 1> | 0.021 | 66.6 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 0.024 | 54.4 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 0.025 | 108.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
30 | 39 | 39 | 0 | 0 | 0 |
39 | 30 | 39 | 0 | 0 | 0 |
39 | 39 | 30 | 0 | 0 | 0 |
0 | 0 | 0 | 32 | 0 | 0 |
0 | 0 | 0 | 0 | 32 | 0 |
0 | 0 | 0 | 0 | 0 | 32 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-72.9 | 41.1 | 41.1 | 0 | 0 | 0 |
41.1 | -72.9 | 41.1 | 0 | 0 | 0 |
41.1 | 41.1 | -72.9 | 0 | 0 | 0 |
0 | 0 | 0 | 31.2 | 0 | 0 |
0 | 0 | 0 | 0 | 31.2 | 0 |
0 | 0 | 0 | 0 | 0 | 31.2 |
Shear Modulus GV17 GPa |
Bulk Modulus KV36 GPa |
Shear Modulus GR-14 GPa |
Bulk Modulus KR36 GPa |
Shear Modulus GVRH2 GPa |
Bulk Modulus KVRH36 GPa |
Elastic Anisotropy-11.33 |
Poisson's Ratio0.47 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li2InRh (mp-31442) | 0.0000 | 0.000 | 3 |
CuSnRh2 (mp-30595) | 0.0000 | 0.000 | 3 |
TiCuHg2 (mp-11882) | 0.0000 | 0.253 | 3 |
ZrCdCu2 (mp-11293) | 0.0000 | 0.000 | 3 |
LiAl2Pt (mp-30819) | 0.0000 | 0.000 | 3 |
LiMgSnPd (mp-7555) | 0.0000 | 0.000 | 4 |
LiMgSnAu (mp-7554) | 0.0000 | 0.088 | 4 |
VFeCoGe (mp-1063914) | 0.0000 | 0.000 | 4 |
LiMgSbPd (mp-10179) | 0.0000 | 0.096 | 4 |
LiMgSnPt (mp-11806) | 0.0000 | 0.000 | 4 |
NaIn (mp-20628) | 0.0000 | 0.000 | 2 |
AlCu3 (mp-12777) | 0.0000 | 0.025 | 2 |
LiZn (mp-1934) | 0.0000 | 0.000 | 2 |
LaF3 (mp-13181) | 0.0000 | 0.181 | 2 |
CeCd3 (mp-2863) | 0.0000 | 0.000 | 2 |
Pr (mp-63) | 0.0000 | 0.136 | 1 |
He (mp-23158) | 0.0000 | 0.000 | 1 |
Mo (mp-129) | 0.0000 | 0.000 | 1 |
Pu (mp-107) | 0.0000 | 0.546 | 1 |
Tb (mp-11446) | 0.0000 | 0.148 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv |
Final Energy/Atom-1.5745 eV |
Corrected Energy-1.5745 eV
Uncorrected energy = -1.5745 eV
Corrected energy = -1.5745 eV
|
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)