Final Magnetic Moment0.004 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-0.444 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. |
Density6.98 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 MauguinC2/m [12] |
Hall-C 2y |
Point Group2/m |
Crystal Systemmonoclinic |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
|
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] |
---|---|---|---|---|
CaF2 (mp-2741) | <1 1 0> | <1 1 0> | 0.026 | 129.0 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 0.027 | 129.0 |
C (mp-48) | <1 1 0> | <1 0 0> | 0.054 | 33.2 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 0.055 | 188.8 |
WS2 (mp-224) | <0 0 1> | <1 0 1> | 0.057 | 283.2 |
MoS2 (mp-1434) | <0 0 1> | <1 0 1> | 0.057 | 283.2 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 0.072 | 283.2 |
Mg (mp-153) | <1 0 0> | <0 1 0> | 0.078 | 249.3 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 0.080 | 265.3 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 0.094 | 265.3 |
ZrO2 (mp-2858) | <0 0 1> | <0 1 0> | 0.103 | 249.3 |
Mg (mp-153) | <0 0 1> | <1 0 1> | 0.105 | 283.2 |
PbS (mp-21276) | <1 1 1> | <1 0 1> | 0.105 | 188.8 |
C (mp-48) | <1 1 1> | <1 0 -1> | 0.113 | 67.6 |
SrTiO3 (mp-4651) | <1 1 0> | <0 1 0> | 0.114 | 124.6 |
Te2W (mp-22693) | <1 0 1> | <1 0 -1> | 0.115 | 202.9 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 0.115 | 150.2 |
ZrO2 (mp-2858) | <0 1 0> | <0 0 1> | 0.115 | 225.4 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 0.151 | 225.4 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 0.154 | 232.1 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 0.155 | 232.1 |
BN (mp-984) | <1 0 1> | <1 0 -1> | 0.157 | 202.9 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 0.159 | 298.4 |
MoSe2 (mp-1634) | <1 0 0> | <1 1 0> | 0.159 | 257.9 |
SiC (mp-8062) | <1 0 0> | <0 1 0> | 0.171 | 249.3 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 0.182 | 298.4 |
Si (mp-149) | <1 0 0> | <1 0 0> | 0.183 | 298.4 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 0.193 | 364.8 |
SrTiO3 (mp-4651) | <0 0 1> | <0 1 0> | 0.196 | 124.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 0.197 | 364.8 |
ZnO (mp-2133) | <1 0 0> | <1 0 0> | 0.214 | 265.3 |
CsI (mp-614603) | <1 0 0> | <0 1 0> | 0.243 | 124.6 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 0.260 | 257.9 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 0.263 | 364.8 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 0.266 | 225.4 |
ZrO2 (mp-2858) | <1 0 0> | <1 1 0> | 0.280 | 257.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 0.283 | 124.6 |
SiC (mp-11714) | <1 1 0> | <1 0 0> | 0.284 | 165.8 |
LiAlO2 (mp-3427) | <0 0 1> | <0 1 0> | 0.309 | 249.3 |
Au (mp-81) | <1 1 0> | <0 0 1> | 0.310 | 75.1 |
YAlO3 (mp-3792) | <0 0 1> | <0 1 0> | 0.334 | 249.3 |
MoSe2 (mp-1634) | <1 1 1> | <1 0 0> | 0.334 | 265.3 |
C (mp-48) | <1 0 0> | <1 0 0> | 0.337 | 132.6 |
MoSe2 (mp-1634) | <1 1 0> | <1 0 0> | 0.342 | 265.3 |
MoSe2 (mp-1634) | <1 0 1> | <1 0 0> | 0.345 | 265.3 |
C (mp-66) | <1 1 1> | <1 1 1> | 0.349 | 156.4 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 1> | 0.361 | 94.4 |
CaCO3 (mp-3953) | <0 0 1> | <1 1 1> | 0.367 | 156.4 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 0.392 | 298.4 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.398 | 165.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
229 | 84 | 108 | 0 | -2 | 0 |
84 | 285 | 107 | 0 | -19 | 0 |
108 | 107 | 218 | 0 | 11 | 0 |
0 | 0 | 0 | 86 | 0 | -3 |
-2 | -19 | 11 | 0 | 114 | 0 |
0 | 0 | 0 | -3 | 0 | 57 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.8 | -0.8 | -2.5 | 0 | 0.2 | 0 |
-0.8 | 4.5 | -1.9 | 0 | 0.9 | 0 |
-2.5 | -1.9 | 6.8 | 0 | -1 | 0 |
0 | 0 | 0 | 11.6 | 0 | 0.6 |
0.2 | 0.9 | -1 | 0 | 9 | 0 |
0 | 0 | 0 | 0.6 | 0 | 17.6 |
Shear Modulus GV80 GPa |
Bulk Modulus KV148 GPa |
Shear Modulus GR73 GPa |
Bulk Modulus KR147 GPa |
Shear Modulus GVRH77 GPa |
Bulk Modulus KVRH147 GPa |
Elastic Anisotropy0.46 |
Poisson's Ratio0.28 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Hf3(MnGa3)2 (mp-637052) | 0.6486 | 0.036 | 3 |
Al17(SiPd2)4 (mp-18663) | 0.5866 | 0.081 | 3 |
Fe2CuGe2 (mp-21141) | 0.6906 | 0.002 | 3 |
Li2BiAu (mp-1078700) | 0.6803 | 0.043 | 3 |
Al3Fe2Si3 (mp-29066) | 0.6455 | 0.006 | 3 |
Ag2Hg3 (mp-770023) | 0.5229 | 0.082 | 2 |
Mg4Si3 (mp-1074549) | 0.5656 | 0.217 | 2 |
Ni5Ge3 (mp-1428) | 0.5704 | 0.000 | 2 |
Al21Pd8 (mp-1498) | 0.5040 | 0.000 | 2 |
Al21Pt8 (mp-1982) | 0.4934 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Al Os_pv |
Final Energy/Atom-5.9498 eV |
Corrected Energy-101.1466 eV
-101.1466 eV = -101.1466 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)