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 OrderingFM |
Formation Energy / Atom-0.229 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. |
Density10.19 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 MauguinI4/mmm [139] |
Hall-I 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationTI*
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SubclassificationSEBR†
|
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] |
---|---|---|---|---|
GaN (mp-804) | <1 1 0> | <1 1 0> | 0.000 | 87.5 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 0.000 | 77.6 |
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 0.001 | 31.0 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 0.007 | 77.6 |
Au (mp-81) | <1 0 0> | <0 0 1> | 0.009 | 139.7 |
SrTiO3 (mp-4651) | <1 1 0> | <0 0 1> | 0.009 | 62.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.009 | 170.7 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 0.012 | 279.3 |
CsI (mp-614603) | <1 0 0> | <0 0 1> | 0.019 | 62.1 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 0.020 | 77.6 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 0.032 | 87.5 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 0.035 | 232.8 |
BN (mp-984) | <1 0 1> | <0 0 1> | 0.041 | 201.7 |
NdGaO3 (mp-3196) | <1 0 0> | <1 1 0> | 0.045 | 87.5 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 0.054 | 139.7 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.058 | 62.1 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 0.070 | 175.1 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 0.092 | 87.5 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 0.093 | 262.6 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 0.095 | 77.6 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 0.102 | 294.9 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 0.113 | 309.5 |
Ni (mp-23) | <1 1 0> | <1 0 1> | 0.135 | 191.5 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 0.136 | 46.6 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 0.137 | 139.7 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 0.147 | 232.8 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 0.148 | 77.6 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 0.156 | 279.3 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 0.163 | 62.1 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 0.171 | 186.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 0.171 | 77.6 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.194 | 310.4 |
ZnO (mp-2133) | <1 0 1> | <0 0 1> | 0.195 | 217.3 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 0.196 | 139.7 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 0.197 | 155.2 |
Si (mp-149) | <1 1 1> | <0 0 1> | 0.198 | 155.2 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.203 | 310.4 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <0 0 1> | 0.205 | 155.2 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.209 | 170.7 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.210 | 170.7 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 0.216 | 279.3 |
MgAl2O4 (mp-3536) | <1 1 1> | <0 0 1> | 0.217 | 232.8 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 0.218 | 201.7 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 0> | 0.222 | 185.7 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 0.222 | 185.7 |
CdWO4 (mp-19387) | <0 1 0> | <1 1 0> | 0.223 | 262.6 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.226 | 232.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 0.230 | 77.6 |
TbScO3 (mp-31119) | <0 1 0> | <1 1 0> | 0.232 | 87.5 |
TiO2 (mp-2657) | <1 0 1> | <1 1 1> | 0.242 | 177.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
185 | 130 | 134 | 0 | 0 | 0 |
130 | 185 | 134 | 0 | 0 | 0 |
134 | 134 | 187 | 0 | 0 | 0 |
0 | 0 | 0 | 85 | 0 | 0 |
0 | 0 | 0 | 0 | 85 | 0 |
0 | 0 | 0 | 0 | 0 | 80 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
13.1 | -4.9 | -5.9 | 0 | 0 | 0 |
-4.9 | 13.1 | -5.9 | 0 | 0 | 0 |
-5.9 | -5.9 | 13.8 | 0 | 0 | 0 |
0 | 0 | 0 | 11.7 | 0 | 0 |
0 | 0 | 0 | 0 | 11.7 | 0 |
0 | 0 | 0 | 0 | 0 | 12.5 |
Shear Modulus GV61 GPa |
Bulk Modulus KV151 GPa |
Shear Modulus GR45 GPa |
Bulk Modulus KR150 GPa |
Shear Modulus GVRH53 GPa |
Bulk Modulus KVRH151 GPa |
Elastic Anisotropy1.77 |
Poisson's Ratio0.34 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZnCu2Ni (mp-30593) | 0.1016 | 0.005 | 3 |
CrCoPt2 (mp-570863) | 0.0426 | 0.000 | 3 |
LiCa6Ge (mp-12609) | 0.0118 | 0.180 | 3 |
GaFeNi2 (mp-1065359) | 0.0347 | 0.066 | 3 |
GaCo2Ni (mp-1018060) | 0.0123 | 0.075 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.2074 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3540 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.3955 | 0.193 | 4 |
Yb3Ti (mp-979952) | 0.0048 | 0.478 | 2 |
SrDy3 (mp-978967) | 0.0048 | 0.212 | 2 |
La3Er (mp-972912) | 0.0047 | 0.032 | 2 |
Pa3Tl (mp-973792) | 0.0048 | 0.175 | 2 |
Dy3In (mp-20786) | 0.0048 | 0.000 | 2 |
As (mp-1096826) | 0.0104 | 0.558 | 1 |
Sc (mp-36) | 0.0088 | 0.049 | 1 |
Hg (mp-753304) | 0.0095 | 0.012 | 1 |
Th (mp-37) | 0.0064 | 0.000 | 1 |
Dy (mp-10750) | 0.0094 | 0.021 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mn_pv Pd |
Final Energy/Atom-6.4043 eV |
Corrected Energy-51.2348 eV
-51.2348 eV = -51.2348 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)