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-0.460 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. |
Density6.38 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/m [83] |
Hall-P 4 |
Point Group4/m |
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 | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 1> | 234.7 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 126.1 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 140.8 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 252.1 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 142.6 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 151.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 158.4 |
GaAs (mp-2534) | <1 1 1> | <1 1 0> | 285.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 39.6 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 226.9 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 176.5 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 187.8 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 75.6 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 201.7 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 158.4 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 178.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 226.9 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 277.3 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 249.6 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 107.0 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 39.6 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 226.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 213.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 316.8 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 1> | 213.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 39.6 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 107.0 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 198.0 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 158.4 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 285.2 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 327.7 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 100.8 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 198.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 79.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 176.5 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 252.1 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 176.5 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 285.2 |
Te2Mo (mp-602) | <1 0 1> | <1 1 0> | 285.2 |
Te2Mo (mp-602) | <1 1 0> | <1 0 1> | 93.9 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 249.6 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 252.1 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 353.0 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 328.6 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 353.0 |
GaSe (mp-1943) | <1 0 1> | <1 1 1> | 266.4 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 50.4 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 71.3 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 201.7 |
BN (mp-984) | <0 0 1> | <0 0 1> | 198.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
154 | 56 | 56 | 0 | 0 | 0 |
56 | 170 | 51 | -0 | 0 | 0 |
56 | 51 | 170 | 0 | 0 | 0 |
0 | -0 | 0 | 55 | 0 | 0 |
0 | 0 | 0 | 0 | 91 | 0 |
0 | 0 | 0 | 0 | 0 | 91 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7.9 | -2 | -2 | 0 | 0 | 0 |
-2 | 7 | -1.4 | 0 | 0 | 0 |
-2 | -1.4 | 7 | 0 | 0 | 0 |
0 | 0 | 0 | 18.1 | 0 | 0 |
0 | 0 | 0 | 0 | 11 | 0 |
0 | 0 | 0 | 0 | 0 | 11 |
Shear Modulus GV70 GPa |
Bulk Modulus KV91 GPa |
Shear Modulus GR65 GPa |
Bulk Modulus KR91 GPa |
Shear Modulus GVRH67 GPa |
Bulk Modulus KVRH91 GPa |
Elastic Anisotropy0.32 |
Poisson's Ratio0.20 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.7017 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.6972 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.6405 | 0.193 | 4 |
TiCd (mp-30500) | 0.3632 | 0.000 | 2 |
MgSi2 (mp-1073578) | 0.3866 | 0.325 | 2 |
ZrIn3 (mp-1078602) | 0.4090 | 0.002 | 2 |
Ti3Sn (mp-1079460) | 0.4051 | 0.000 | 2 |
ZrGa3 (mp-1080001) | 0.3957 | 0.000 | 2 |
Tl (mp-972351) | 0.6275 | 0.000 | 1 |
Hg (mp-569360) | 0.5619 | 0.001 | 1 |
Eu (mp-1057315) | 0.6235 | 0.000 | 1 |
Ba (mp-1058581) | 0.5967 | 0.019 | 1 |
Cs (mp-1012110) | 0.6120 | 0.046 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv Ga_d |
Final Energy/Atom-5.4344 eV |
Corrected Energy-54.3445 eV
-54.3445 eV = -54.3445 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)