Final Magnetic Moment0.015 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-0.660 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. |
Density5.50 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 MauguinI41/amd [141] |
HallI 4bw 2bw 1bw |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaTe (mp-542812) | <0 0 1> | <0 0 1> | 151.4 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 151.4 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 134.6 |
SiC (mp-8062) | <1 1 1> | <1 0 0> | 232.1 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 336.5 |
CaF2 (mp-2741) | <1 0 0> | <0 0 1> | 151.4 |
ZrO2 (mp-2858) | <1 0 1> | <0 0 1> | 302.8 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 319.7 |
MgAl2O4 (mp-3536) | <1 0 0> | <0 0 1> | 67.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 16.8 |
MoSe2 (mp-1634) | <1 1 0> | <0 0 1> | 269.2 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 353.3 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 174.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 151.4 |
C (mp-66) | <1 1 1> | <0 0 1> | 353.3 |
LiAlO2 (mp-3427) | <1 0 1> | <0 0 1> | 302.8 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 151.4 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 302.8 |
C (mp-66) | <1 1 0> | <1 0 1> | 181.3 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 241.7 |
LiAlO2 (mp-3427) | <1 1 1> | <0 0 1> | 218.7 |
YAlO3 (mp-3792) | <1 0 0> | <0 0 1> | 319.7 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 269.2 |
Si (mp-149) | <1 0 0> | <0 0 1> | 151.4 |
GaTe (mp-542812) | <1 0 -1> | <0 0 1> | 151.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 151.4 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 235.5 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 33.6 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 252.4 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 151.4 |
ZnO (mp-2133) | <1 0 0> | <1 1 0> | 246.2 |
GaTe (mp-542812) | <1 0 0> | <0 0 1> | 134.6 |
GdScO3 (mp-5690) | <1 0 1> | <1 1 1> | 167.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 353.3 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 151.4 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 232.1 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 174.1 |
WS2 (mp-224) | <1 1 0> | <1 0 0> | 232.1 |
PbS (mp-21276) | <1 1 0> | <1 0 1> | 302.1 |
Al (mp-134) | <1 1 0> | <1 0 0> | 116.1 |
InSb (mp-20012) | <1 1 1> | <1 0 0> | 232.1 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 185.1 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 185.1 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 134.6 |
ZnO (mp-2133) | <1 1 1> | <0 0 1> | 252.4 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 232.1 |
BN (mp-984) | <1 1 1> | <1 0 1> | 241.7 |
CdTe (mp-406) | <1 1 1> | <1 0 0> | 232.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 33.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 116.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
134 | 58 | 72 | 0 | 0 | 0 |
58 | 134 | 72 | 0 | 0 | 0 |
72 | 72 | 161 | 0 | 0 | 0 |
0 | 0 | 0 | 47 | 0 | 0 |
0 | 0 | 0 | 0 | 47 | 0 |
0 | 0 | 0 | 0 | 0 | 75 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
10.5 | -2.7 | -3.5 | 0 | 0 | 0 |
-2.7 | 10.5 | -3.5 | 0 | 0 | 0 |
-3.5 | -3.5 | 9.3 | 0 | 0 | 0 |
0 | 0 | 0 | 21.2 | 0 | 0 |
0 | 0 | 0 | 0 | 21.2 | 0 |
0 | 0 | 0 | 0 | 0 | 13.3 |
Shear Modulus GV49 GPa |
Bulk Modulus KV92 GPa |
Shear Modulus GR46 GPa |
Bulk Modulus KR91 GPa |
Shear Modulus GVRH47 GPa |
Bulk Modulus KVRH92 GPa |
Elastic Anisotropy0.36 |
Poisson's Ratio0.28 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
SmAlGe (mp-3077) | 0.0474 | 0.000 | 3 |
CeGaGe (mp-1025144) | 0.0126 | 0.012 | 3 |
CeSiNi (mp-20710) | 0.0542 | 0.000 | 3 |
PrAlGe (mp-10450) | 0.0334 | 0.000 | 3 |
SmAlSi (mp-12804) | 0.0398 | 0.000 | 3 |
GdSi2 (mp-1076954) | 0.0431 | 0.000 | 2 |
ThGa2 (mp-2067) | 0.0098 | 0.000 | 2 |
GdSi2 (mp-21192) | 0.0021 | 0.000 | 2 |
CeSi2 (mp-1898) | 0.0174 | 0.000 | 2 |
PuSi2 (mp-1077579) | 0.0374 | 0.590 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ce Si |
Final Energy/Atom-6.2532 eV |
Corrected Energy-37.5190 eV
-37.5190 eV = -37.5190 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)