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-1.882 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.146 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. |
Density2.49 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCa2SnS4 + CaS |
Band Gap2.246 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 MauguinCc [9] |
HallC 2yc |
Point Groupm |
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%)
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 | MCIA† [Å2] |
---|---|---|---|
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 168.2 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 100.7 |
Ag (mp-124) | <1 0 0> | <1 0 -1> | 224.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 101.6 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 100.7 |
BN (mp-984) | <1 1 0> | <0 0 1> | 100.7 |
InSb (mp-20012) | <1 0 0> | <1 0 -1> | 224.5 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 0> | 166.9 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 -1> | 224.5 |
Ga2O3 (mp-886) | <1 1 1> | <0 1 0> | 166.9 |
CdTe (mp-406) | <1 0 0> | <1 0 -1> | 224.5 |
Si (mp-149) | <1 1 0> | <1 0 1> | 168.2 |
Si (mp-149) | <1 1 1> | <0 0 1> | 100.7 |
Au (mp-81) | <1 0 0> | <1 0 -1> | 224.5 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 -1> | 112.3 |
ZrO2 (mp-2858) | <1 1 -1> | <1 0 -1> | 224.5 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 201.3 |
YAlO3 (mp-3792) | <1 0 0> | <0 0 1> | 201.3 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 -1> | 112.3 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 -1> | 224.5 |
Cu (mp-30) | <1 0 0> | <1 0 -1> | 224.5 |
LiAlO2 (mp-3427) | <1 1 1> | <1 0 -1> | 112.3 |
Fe2O3 (mp-24972) | <1 0 0> | <1 0 0> | 203.1 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.48518 | -0.07872 | -0.19968 | 0.00000 | -0.14736 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | -1.05037 | 0.00000 | -0.44715 |
-0.28030 | -0.22443 | 0.23863 | 0.00000 | -0.11973 | 0.00000 |
Piezoelectric Modulus ‖eij‖max1.14159 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
-1.00000 |
1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
4.40 | 0.00 | -0.11 |
0.00 | 4.37 | 0.00 |
-0.11 | 0.00 | 4.32 |
Dielectric Tensor εij (total) |
||
---|---|---|
9.57 | 0.00 | -0.88 |
0.00 | 14.32 | 0.00 |
-0.88 | 0.00 | 8.08 |
Polycrystalline dielectric constant
εpoly∞
4.37
|
Polycrystalline dielectric constant
εpoly
10.66
|
Refractive Index n2.09 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cd4GeS6 (mp-5151) | 0.4993 | 0.012 | 3 |
Si(Hg2S3)2 (mp-17948) | 0.4741 | 0.013 | 3 |
Cd4SiS6 (mp-18179) | 0.4855 | 0.007 | 3 |
Na6Sn2O7 (mp-773498) | 0.4202 | 0.072 | 3 |
Li6Ge2O7 (mp-27968) | 0.4487 | 0.002 | 3 |
Li7VGeO8 (mp-769539) | 0.4402 | 0.019 | 4 |
Li2CrSiO4 (mp-761406) | 0.5024 | 0.339 | 4 |
Li3CuSiO4 (mp-758844) | 0.5064 | 0.091 | 4 |
Li6Ti2S6O (mp-770212) | 0.5283 | 0.051 | 4 |
Li2SiNiO4 (mp-767899) | 0.5210 | 0.090 | 4 |
AgP2 (mp-8200) | 0.6690 | 0.015 | 2 |
Si19Te8 (mp-31135) | 0.6890 | 0.038 | 2 |
Cd7P10 (mp-29576) | 0.6684 | 0.036 | 2 |
Li3P7 (mp-28336) | 0.6517 | 0.000 | 2 |
CuP2 (mp-927) | 0.6765 | 0.000 | 2 |
Sr2AlCr2GaO7 (mvc-312) | 0.5948 | 0.186 | 5 |
Sr2YGaW2O7 (mvc-359) | 0.7355 | 0.588 | 5 |
Sr2AlV2GaO7 (mvc-350) | 0.7080 | 0.325 | 5 |
LiCaMgSiN3 (mp-1020108) | 0.5838 | 0.000 | 5 |
Si (mp-644693) | 0.7146 | 0.415 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Sn_d S |
Final Energy/Atom-4.8706 eV |
Corrected Energy-115.1140 eV
-115.1140 eV = -107.1525 eV (uncorrected energy) - 7.9615 eV (MP Anion Correction)
|
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)