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-0.693 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. |
Density16.80 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 MauguinP4/mbm [127] |
Hall-P 4 2ab |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationTI*
|
SubclassificationNLC†
|
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.
Apply Gaussian smoothing:
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] |
---|---|---|---|---|
CaF2 (mp-2741) | <1 0 0> | <0 0 1> | 0.001 | 30.4 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 0.006 | 30.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 0.037 | 152.0 |
CdWO4 (mp-19387) | <1 0 0> | <1 0 0> | 0.041 | 220.1 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 0.044 | 220.1 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 0.045 | 214.0 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 0.050 | 60.8 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 0.050 | 44.0 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 1> | 0.052 | 160.5 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 0.053 | 152.0 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 0> | 0.064 | 44.0 |
SrTiO3 (mp-4651) | <1 1 1> | <1 1 1> | 0.085 | 69.3 |
CsI (mp-614603) | <1 1 1> | <1 0 1> | 0.103 | 107.0 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 0.106 | 152.0 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 0.113 | 107.0 |
Al2O3 (mp-1143) | <0 0 1> | <1 0 1> | 0.114 | 160.5 |
SrTiO3 (mp-4651) | <1 0 1> | <1 0 1> | 0.123 | 53.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 1> | 0.126 | 107.0 |
Mg (mp-153) | <1 1 1> | <1 0 1> | 0.128 | 214.0 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 0> | 0.131 | 352.2 |
SrTiO3 (mp-4651) | <1 0 0> | <1 0 0> | 0.132 | 44.0 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 0.134 | 53.5 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 1> | 0.140 | 107.0 |
WS2 (mp-224) | <1 0 1> | <1 0 1> | 0.141 | 321.0 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 0.145 | 152.0 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.153 | 212.7 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.168 | 60.8 |
SiC (mp-11714) | <0 0 1> | <1 0 1> | 0.171 | 107.0 |
Al2O3 (mp-1143) | <1 0 1> | <1 0 1> | 0.172 | 267.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 0.174 | 44.0 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 0.175 | 243.1 |
SiC (mp-7631) | <0 0 1> | <1 0 1> | 0.182 | 107.0 |
ZrO2 (mp-2858) | <0 1 0> | <1 1 0> | 0.183 | 249.0 |
BN (mp-984) | <1 0 1> | <1 0 0> | 0.198 | 264.1 |
C (mp-48) | <1 1 0> | <0 0 1> | 0.215 | 303.9 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 0.216 | 91.2 |
WS2 (mp-224) | <0 0 1> | <1 0 1> | 0.242 | 53.5 |
MoS2 (mp-1434) | <0 0 1> | <1 0 1> | 0.244 | 53.5 |
CsI (mp-614603) | <1 1 0> | <1 0 0> | 0.248 | 88.0 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 0.253 | 88.0 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 0.257 | 249.0 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 0.260 | 352.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 0.267 | 53.5 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 0.272 | 88.0 |
Si (mp-149) | <1 0 0> | <0 0 1> | 0.284 | 30.4 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 0.285 | 152.0 |
CsI (mp-614603) | <1 0 0> | <0 0 1> | 0.290 | 60.8 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 0.295 | 277.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 0.300 | 30.4 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 0.306 | 364.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
334 | 135 | 178 | 0 | 0 | 0 |
135 | 334 | 178 | 0 | 0 | 0 |
178 | 178 | 309 | 0 | 0 | 0 |
0 | 0 | 0 | 90 | 0 | 0 |
0 | 0 | 0 | 0 | 90 | 0 |
0 | 0 | 0 | 0 | 0 | 45 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.4 | -0.6 | -2.2 | 0 | 0 | 0 |
-0.6 | 4.4 | -2.2 | 0 | 0 | 0 |
-2.2 | -2.2 | 5.7 | 0 | 0 | 0 |
0 | 0 | 0 | 11.1 | 0 | 0 |
0 | 0 | 0 | 0 | 11.1 | 0 |
0 | 0 | 0 | 0 | 0 | 22 |
Shear Modulus GV78 GPa |
Bulk Modulus KV218 GPa |
Shear Modulus GR71 GPa |
Bulk Modulus KR218 GPa |
Shear Modulus GVRH74 GPa |
Bulk Modulus KVRH218 GPa |
Elastic Anisotropy0.45 |
Poisson's Ratio0.35 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li12Mg3Si4 (mp-8331) | 0.6427 | 0.009 | 3 |
Li12Al3Si4 (mp-14378) | 0.7125 | 0.094 | 3 |
NiGePt2 (mp-29752) | 0.4384 | 0.000 | 3 |
RbMg6W (mp-1098290) | 0.7381 | 0.508 | 3 |
AlPd5 (mp-605663) | 0.5634 | 0.000 | 2 |
GePt3 (mp-16315) | 0.4271 | 0.000 | 2 |
GaPt3 (mp-862621) | 0.4990 | 0.000 | 2 |
GaPt3 (mp-623066) | 0.6039 | 0.005 | 2 |
PuGa (mp-29635) | 0.6066 | 0.906 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Al Pt |
Final Energy/Atom-6.1823 eV |
Corrected Energy-98.9162 eV
-98.9162 eV = -98.9162 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)