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 / Atom-0.045 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. |
Density5.44 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.078 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 MauguinI42d [122] |
HallI 4 2bw |
Point Group42m |
Crystal Systemtetragonal |
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%)
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 0.001 | 44.1 |
MoSe2 (mp-1634) | <1 0 0> | <0 0 1> | 0.005 | 309.0 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 0.005 | 44.1 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.006 | 220.7 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 0.007 | 123.4 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 0.008 | 220.7 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 0.009 | 44.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 0.017 | 353.2 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 0.024 | 220.7 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 0.033 | 220.7 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.038 | 309.0 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.038 | 309.0 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 0.040 | 123.4 |
TiO2 (mp-2657) | <1 1 1> | <1 0 1> | 0.043 | 293.4 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 0.048 | 123.4 |
TiO2 (mp-2657) | <1 1 0> | <1 0 1> | 0.053 | 97.8 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 0.064 | 353.2 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.073 | 174.6 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 0.078 | 309.0 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 0.085 | 246.9 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 0.086 | 123.4 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.089 | 246.9 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 0.090 | 353.2 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 0.094 | 353.2 |
Au (mp-81) | <1 0 0> | <0 0 1> | 0.098 | 88.3 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 0.098 | 220.7 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 0.100 | 123.4 |
C (mp-66) | <1 0 0> | <0 0 1> | 0.115 | 220.7 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 0.121 | 220.7 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 0.122 | 353.2 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.138 | 174.6 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 0.139 | 246.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 0.147 | 220.7 |
LiAlO2 (mp-3427) | <1 1 1> | <0 0 1> | 0.160 | 220.7 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 0.167 | 131.1 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 0.176 | 44.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 0.177 | 88.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.189 | 353.2 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.190 | 309.0 |
CaF2 (mp-2741) | <1 1 1> | <0 0 1> | 0.203 | 264.9 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.204 | 220.7 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 0.222 | 264.9 |
NdGaO3 (mp-3196) | <1 0 1> | <1 1 1> | 0.226 | 262.2 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 0.241 | 353.2 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 0.248 | 44.1 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 0> | 0.276 | 261.9 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 0.289 | 353.2 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 0.296 | 353.2 |
GdScO3 (mp-5690) | <1 1 1> | <1 0 1> | 0.301 | 293.4 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 0.309 | 88.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
52 | 29 | 28 | 0 | 0 | 0 |
29 | 52 | 28 | 0 | 0 | 0 |
28 | 28 | 51 | 0 | 0 | 0 |
0 | 0 | 0 | 24 | 0 | 0 |
0 | 0 | 0 | 0 | 24 | 0 |
0 | 0 | 0 | 0 | 0 | 23 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
31.6 | -11.1 | -11.4 | 0 | 0 | 0 |
-11.1 | 31.6 | -11.4 | 0 | 0 | 0 |
-11.4 | -11.4 | 32.2 | 0 | 0 | 0 |
0 | 0 | 0 | 42.2 | 0 | 0 |
0 | 0 | 0 | 0 | 42.2 | 0 |
0 | 0 | 0 | 0 | 0 | 42.8 |
Shear Modulus GV19 GPa |
Bulk Modulus KV36 GPa |
Shear Modulus GR17 GPa |
Bulk Modulus KR36 GPa |
Shear Modulus GVRH18 GPa |
Bulk Modulus KVRH36 GPa |
Elastic Anisotropy0.63 |
Poisson's Ratio0.29 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZnGeAs2 (mp-4008) | 0.0131 | 0.000 | 3 |
MgSnP2 (mp-1009083) | 0.0114 | 0.006 | 3 |
ZnGeP2 (mp-4524) | 0.0179 | 0.000 | 3 |
AlCuSe2 (mp-8016) | 0.0032 | 0.000 | 3 |
GaCuS2 (mp-5238) | 0.0104 | 0.000 | 3 |
FeCu2GeS4 (mp-917359) | 0.0176 | 0.185 | 4 |
CoCu2GeS4 (mp-6498) | 0.0286 | 0.055 | 4 |
CoCu2GeS4 (mp-560428) | 0.0364 | 0.055 | 4 |
FeCu2GeS4 (mp-22053) | 0.0091 | 0.185 | 4 |
FeCu2GeSe4 (mp-1087471) | 0.0723 | 0.035 | 4 |
ZrO (mp-33088) | 0.0250 | 0.424 | 2 |
CoO (mp-557513) | 0.0250 | 0.000 | 2 |
ZnNi (mp-567903) | 0.0250 | 1.083 | 2 |
CuS (mp-760381) | 0.0230 | 0.013 | 2 |
CoO (mp-24864) | 0.0250 | 0.000 | 2 |
Si (mp-149) | 0.0250 | 0.000 | 1 |
Sn (mp-117) | 0.0250 | 0.000 | 1 |
C (mp-66) | 0.0250 | 0.136 | 1 |
Ge (mp-32) | 0.0250 | 0.000 | 1 |
Se (mp-12771) | 0.0250 | 0.514 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cd Sn_d Sb |
Final Energy/Atom-3.3345 eV |
Corrected Energy-27.4437 eV
Uncorrected energy = -26.6757 eV
Composition-based energy adjustment (-0.192 eV/atom x 4.0 atoms) = -0.7680 eV
Corrected energy = -27.4437 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)