Final Magnetic Moment0.003 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-0.399 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. |
Density3.65 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 MauguinP21/m [11] |
Hall-P 2yb |
Point Group2/m |
Crystal Systemmonoclinic |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.004 | 179.5 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 0.005 | 224.4 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.021 | 89.8 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 0.022 | 179.2 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 0.028 | 204.8 |
C (mp-66) | <1 0 0> | <1 0 1> | 0.028 | 204.8 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 0.031 | 179.2 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.037 | 179.5 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 -1> | 0.037 | 154.3 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.044 | 224.4 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 0.044 | 224.4 |
ZnO (mp-2133) | <1 0 0> | <1 1 1> | 0.047 | 103.3 |
WS2 (mp-224) | <1 0 1> | <1 0 1> | 0.054 | 136.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 0.055 | 161.9 |
MoS2 (mp-1434) | <1 0 1> | <1 0 -1> | 0.058 | 205.7 |
Ni (mp-23) | <1 1 0> | <1 1 1> | 0.072 | 103.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 -1> | 0.075 | 257.1 |
C (mp-48) | <1 1 0> | <0 0 1> | 0.079 | 202.3 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.079 | 224.4 |
ZrO2 (mp-2858) | <0 1 1> | <1 1 -1> | 0.079 | 279.2 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 0.080 | 161.9 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 0.081 | 202.3 |
ZrO2 (mp-2858) | <1 0 -1> | <0 0 1> | 0.081 | 283.3 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.085 | 44.9 |
TiO2 (mp-390) | <1 1 0> | <1 1 1> | 0.086 | 103.3 |
CdWO4 (mp-19387) | <1 1 0> | <1 0 -1> | 0.086 | 205.7 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 0.087 | 202.3 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 0.094 | 204.8 |
Cu (mp-30) | <1 1 0> | <1 0 -1> | 0.097 | 257.1 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 1> | 0.097 | 204.8 |
MgF2 (mp-1249) | <1 0 1> | <0 0 1> | 0.098 | 80.9 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 -1> | 0.100 | 257.1 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 0.107 | 224.4 |
WS2 (mp-224) | <1 0 0> | <1 0 1> | 0.110 | 136.5 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 0.113 | 202.3 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 0> | 0.117 | 314.1 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 -1> | 0.121 | 257.1 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 -1> | 0.122 | 154.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.125 | 323.7 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 0.132 | 204.8 |
MoS2 (mp-1434) | <1 0 0> | <1 0 -1> | 0.134 | 205.7 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 -1> | 0.140 | 205.7 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 0.140 | 202.3 |
Fe3O4 (mp-19306) | <1 1 0> | <0 0 1> | 0.146 | 202.3 |
NdGaO3 (mp-3196) | <1 1 1> | <1 0 -1> | 0.148 | 205.7 |
MgF2 (mp-1249) | <1 1 0> | <0 1 0> | 0.150 | 310.2 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 0.152 | 283.3 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.157 | 224.4 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 0.157 | 202.3 |
WS2 (mp-224) | <1 1 0> | <1 0 -1> | 0.159 | 154.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
80 | -5 | 18 | 0 | -8 | 0 |
-5 | 75 | 19 | 0 | -8 | 0 |
18 | 19 | 57 | 0 | 16 | 0 |
0 | 0 | 0 | 36 | 0 | -8 |
-8 | -8 | 16 | 0 | 36 | 0 |
0 | 0 | 0 | -8 | 0 | 11 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
15.3 | 3.9 | -8.2 | 0 | 7.7 | 0 |
3.9 | 17 | -9.3 | 0 | 8.7 | 0 |
-8.2 | -9.3 | 27.6 | 0 | -16 | 0 |
0 | 0 | 0 | 33 | 0 | 23.7 |
7.7 | 8.7 | -16 | 0 | 38.5 | 0 |
0 | 0 | 0 | 23.7 | 0 | 111.2 |
Shear Modulus GV28 GPa |
Bulk Modulus KV31 GPa |
Shear Modulus GR18 GPa |
Bulk Modulus KR31 GPa |
Shear Modulus GVRH23 GPa |
Bulk Modulus KVRH31 GPa |
Elastic Anisotropy2.99 |
Poisson's Ratio0.20 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NaLi5N2 (mp-29929) | 0.4656 | 0.247 | 3 |
Li3Si3Ag2 (mp-29165) | 0.6052 | 0.147 | 3 |
MnIn2W (mp-632623) | 0.6118 | 0.704 | 3 |
ThInAg2 (mp-862932) | 0.5984 | 0.000 | 3 |
GdCdPd2 (mp-866034) | 0.6041 | 1.289 | 3 |
VFeCoGe (mp-1063914) | 0.6559 | 0.000 | 4 |
TiFeCoAs (mp-998974) | 0.6559 | 0.236 | 4 |
TiGaFeCo (mp-998964) | 0.6559 | 0.000 | 4 |
TiFeCoSb (mp-998973) | 0.6559 | 0.186 | 4 |
TiFeCoSi (mp-998971) | 0.6559 | 0.029 | 4 |
Li13In3 (mp-510430) | 0.4167 | 0.000 | 2 |
Mn3Au (mp-640079) | 0.3874 | 0.782 | 2 |
LiMg2 (mp-865939) | 0.4024 | 0.006 | 2 |
Li2Ga (mp-29210) | 0.3466 | 0.000 | 2 |
Li2Tl (mp-1077191) | 0.4086 | 0.000 | 2 |
Be (mp-20) | 0.6085 | 0.096 | 1 |
Hg (mp-1017981) | 0.5997 | 0.001 | 1 |
Sc (mp-10641) | 0.5912 | 0.104 | 1 |
Sb (mp-7761) | 0.6070 | 0.239 | 1 |
Ba (mp-1096840) | 0.6040 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Sn_d |
Final Energy/Atom-2.9328 eV |
Corrected Energy-58.6556 eV
-58.6556 eV = -58.6556 eV (uncorrected energy)
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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)