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-0.329 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.006 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. |
Density4.86 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiSn |
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 MauguinI41/amd [141] |
HallI 4bw 2bw 1bw |
Point Group4/mmm |
Crystal Systemtetragonal |
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] |
---|---|---|---|---|
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 0.000 | 39.5 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <0 0 1> | 0.001 | 158.1 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 0.001 | 256.8 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 0.001 | 177.8 |
Bi2Te3 (mp-34202) | <1 0 0> | <0 0 1> | 0.001 | 138.3 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.003 | 98.8 |
BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 0.007 | 316.1 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 0.008 | 276.6 |
Si (mp-149) | <1 1 0> | <0 0 1> | 0.014 | 296.3 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 0.014 | 296.3 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.017 | 158.1 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 0.019 | 316.1 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 0.020 | 177.8 |
Au (mp-81) | <1 0 0> | <0 0 1> | 0.022 | 158.1 |
LiAlO2 (mp-3427) | <1 0 0> | <1 1 0> | 0.024 | 163.9 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 0.027 | 177.8 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 0.028 | 256.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.031 | 138.3 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 0.034 | 177.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.036 | 316.1 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 0.038 | 177.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 0.045 | 296.3 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 0.047 | 79.0 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 0.047 | 177.8 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 0.052 | 256.8 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 0.054 | 158.1 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.055 | 158.1 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 0.057 | 217.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 0.057 | 256.8 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 0.057 | 296.3 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 0.060 | 163.9 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 0.060 | 335.9 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 0.060 | 375.4 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 0.061 | 217.3 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.061 | 163.9 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 0.064 | 163.9 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.067 | 237.1 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 0.067 | 163.9 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 0.067 | 98.8 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.071 | 138.3 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 0.071 | 163.9 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 0.073 | 163.9 |
LiAlO2 (mp-3427) | <1 1 0> | <0 0 1> | 0.078 | 237.1 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.079 | 197.6 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.080 | 98.8 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 0.082 | 217.3 |
CaF2 (mp-2741) | <1 1 0> | <0 0 1> | 0.085 | 296.3 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 0.092 | 39.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.092 | 316.1 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 0.093 | 256.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
59 | 20 | 25 | 0 | 0 | 0 |
20 | 59 | 25 | 0 | 0 | 0 |
25 | 25 | 74 | 0 | 0 | 0 |
0 | 0 | 0 | 19 | 0 | 0 |
0 | 0 | 0 | 0 | 19 | 0 |
0 | 0 | 0 | 0 | 0 | 8 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
20.7 | -4.6 | -5.4 | 0 | 0 | 0 |
-4.6 | 20.7 | -5.4 | 0 | 0 | 0 |
-5.4 | -5.4 | 17.1 | 0 | 0 | 0 |
0 | 0 | 0 | 52.2 | 0 | 0 |
0 | 0 | 0 | 0 | 52.2 | 0 |
0 | 0 | 0 | 0 | 0 | 124.6 |
Shear Modulus GV17 GPa |
Bulk Modulus KV37 GPa |
Shear Modulus GR15 GPa |
Bulk Modulus KR36 GPa |
Shear Modulus GVRH16 GPa |
Bulk Modulus KVRH36 GPa |
Elastic Anisotropy0.74 |
Poisson's Ratio0.30 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr7Ni20Mo3 (mp-768654) | 0.2253 | 0.022 | 3 |
Cr7Ni20Mo3 (mp-768498) | 0.2145 | 0.020 | 3 |
Cr8Ni50Mo17 (mp-766895) | 0.2169 | 0.027 | 3 |
Cr11Ni40Mo9 (mp-771746) | 0.2249 | 0.031 | 3 |
CaYMg6 (mp-1023366) | 0.1996 | 0.037 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.2316 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.2728 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.2751 | 0.193 | 4 |
Mn3Bi (mp-623452) | 0.2014 | 0.392 | 2 |
Cu4Pd (mp-30594) | 0.1716 | 0.015 | 2 |
MnAu4 (mp-12565) | 0.1965 | 0.000 | 2 |
TiNi (mp-1067475) | 0.2071 | 0.072 | 2 |
GaPt3 (mp-1078666) | 0.2024 | 0.014 | 2 |
Xe (mp-972256) | 0.2678 | 0.000 | 1 |
Pr (mp-567630) | 0.2297 | 0.008 | 1 |
Sc (mp-1055932) | 0.2234 | 0.052 | 1 |
Pr (mp-1059528) | 0.2496 | 0.010 | 1 |
Sn (mp-623511) | 0.2385 | 0.051 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Sn_d |
Final Energy/Atom-3.2791 eV |
Corrected Energy-39.3493 eV
-39.3493 eV = -39.3493 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)