Final Magnetic Moment0.623 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-0.899 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. |
Density11.61 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/nmm [129] |
HallP 4ab 2ab 1ab |
Point Group4/mmm |
Crystal Systemtetragonal |
sign indicates spin ↑ ↓
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 | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 143.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 136.1 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 287.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 38.9 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 272.1 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 62.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 213.8 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 219.1 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 335.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 155.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 174.9 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 143.8 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 185.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 311.0 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 335.5 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 155.5 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 219.1 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 287.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 155.5 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 349.9 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 155.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 38.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 252.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 175.3 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 272.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 350.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 219.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 252.7 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 219.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 38.9 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 194.4 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 155.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 350.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 77.8 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 306.7 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 191.7 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 155.5 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 262.9 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 306.7 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 306.7 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 239.7 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 155.5 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 252.7 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 233.3 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 291.6 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 62.0 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 174.9 |
Te2Mo (mp-602) | <1 1 0> | <1 1 0> | 185.9 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 97.2 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 335.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
169 | 54 | 99 | 0 | 0 | 0 |
54 | 169 | 99 | 0 | 0 | 0 |
99 | 99 | 172 | 0 | 0 | 0 |
0 | 0 | 0 | 50 | 0 | 0 |
0 | 0 | 0 | 0 | 50 | 0 |
0 | 0 | 0 | 0 | 0 | 16 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
9.0 | 0.2 | -5.3 | 0 | 0 | 0.0 |
0.2 | 9.0 | -5.3 | 0 | 0 | -0.0 |
-5.3 | -5.3 | 11.9 | 0 | 0 | -0.0 |
0 | 0 | 0 | 19.9 | 0 | 0 |
0 | 0 | 0 | 0 | 19.9 | 0 |
0.0 | -0.0 | -0.0 | 0 | 0 | 61.7 |
Shear Modulus GV40 GPa |
Bulk Modulus KV113 GPa |
Shear Modulus GR32 GPa |
Bulk Modulus KR110 GPa |
Shear Modulus GVRH36 GPa |
Bulk Modulus KVRH111 GPa |
Elastic Anisotropy1.30 |
Poisson's Ratio0.35 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
La(NiSn)2 (mp-1078717) | 0.0802 | 0.000 | 3 |
La(GePt)2 (mp-1080546) | 0.0808 | 0.018 | 3 |
Sm(NiAs)2 (mp-1079033) | 0.0681 | 0.000 | 3 |
Pr(NiAs)2 (mp-1087218) | 0.0844 | 0.000 | 3 |
La(SbPd)2 (mp-1079540) | 0.0905 | 0.000 | 3 |
La3Cu4(P2O)2 (mp-6309) | 0.6318 | 0.000 | 4 |
EuGa4 (mp-21884) | 0.3856 | 0.000 | 2 |
ThZn4 (mp-536) | 0.3762 | 0.000 | 2 |
SrGa4 (mp-1827) | 0.3814 | 0.000 | 2 |
BaIn4 (mp-22687) | 0.3860 | 0.000 | 2 |
BaGa4 (mp-335) | 0.3226 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ge_d Ce Pt |
Final Energy/Atom-6.3573 eV |
Corrected Energy-63.5734 eV
-63.5734 eV = -63.5734 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)