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-0.928 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. |
Density6.16 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*
|
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.
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 0> | 281.4 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 249.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 199.7 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 199.7 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 304.6 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 1> | 304.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 233.0 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 174.0 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 217.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 149.8 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 33.3 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 233.0 |
GaAs (mp-2534) | <1 1 1> | <1 0 1> | 174.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 83.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 332.8 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 304.6 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 201.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 199.7 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 249.6 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 299.5 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 281.4 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 83.2 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 170.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 133.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 282.9 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 160.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 227.4 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 233.0 |
ZnSe (mp-1190) | <1 1 1> | <1 0 1> | 174.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 16.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 56.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 66.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 149.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 33.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 113.7 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 0> | 56.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 16.6 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 266.3 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 201.0 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 341.1 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 216.3 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 116.5 |
LiF (mp-1138) | <1 1 1> | <1 1 0> | 56.9 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 174.0 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 201.0 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 241.2 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 316.2 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 201.0 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 216.3 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 281.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
270 | 98 | 47 | 0 | 0 | 0 |
98 | 270 | 47 | 0 | 0 | 0 |
47 | 47 | 107 | 0 | 0 | 0 |
0 | 0 | 0 | 67 | 0 | 0 |
0 | 0 | 0 | 0 | 67 | 0 |
0 | 0 | 0 | 0 | 0 | 137 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.4 | -1.4 | -1.3 | 0 | 0 | 0 |
-1.4 | 4.4 | -1.3 | 0 | 0 | 0 |
-1.3 | -1.3 | 10.5 | 0 | 0 | 0 |
0 | 0 | 0 | 14.9 | 0 | 0 |
0 | 0 | 0 | 0 | 14.9 | 0 |
0 | 0 | 0 | 0 | 0 | 7.3 |
Shear Modulus GV85 GPa |
Bulk Modulus KV114 GPa |
Shear Modulus GR73 GPa |
Bulk Modulus KR89 GPa |
Shear Modulus GVRH79 GPa |
Bulk Modulus KVRH101 GPa |
Elastic Anisotropy1.08 |
Poisson's Ratio0.19 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Lu(FeSi)2 (mp-571098) | 0.0465 | 0.000 | 3 |
Tm(FeSi)2 (mp-2938) | 0.0431 | 0.000 | 3 |
Ce(CoGe)2 (mp-20933) | 0.0355 | 0.003 | 3 |
Eu(NiGe)2 (mp-3333) | 0.0443 | 0.000 | 3 |
Eu(SiNi)2 (mp-4768) | 0.0395 | 0.000 | 3 |
La3Cu4(P2O)2 (mp-6309) | 0.5850 | 0.000 | 4 |
EuGa4 (mp-21884) | 0.2904 | 0.000 | 2 |
ThZn4 (mp-536) | 0.2707 | 0.000 | 2 |
SrGa4 (mp-1827) | 0.2923 | 0.000 | 2 |
BaIn4 (mp-22687) | 0.3094 | 0.000 | 2 |
BaGa4 (mp-335) | 0.2077 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv P Ru_pv |
Final Energy/Atom-7.2025 eV |
Corrected Energy-36.0125 eV
Uncorrected energy = -36.0125 eV
Corrected energy = -36.0125 eV
|
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)