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-0.568 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.051 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. |
Density12.79 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTa5Si3 |
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/mcm [140] |
Hall-I 4 2c |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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] |
---|---|---|---|---|
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 0.059 | 217.7 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 0> | 0.073 | 154.0 |
LiGaO2 (mp-5854) | <0 1 1> | <1 1 0> | 0.131 | 217.7 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 0.147 | 200.4 |
Ni (mp-23) | <1 1 1> | <1 0 0> | 0.151 | 256.6 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 0.246 | 290.3 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 0.246 | 217.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 0.305 | 200.4 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 0.305 | 256.6 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.379 | 217.7 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.381 | 51.3 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.382 | 72.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 0.386 | 256.6 |
CdWO4 (mp-19387) | <1 0 0> | <1 0 0> | 0.389 | 154.0 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 0.398 | 217.7 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 0.409 | 217.7 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 0.410 | 217.7 |
KP(HO2)2 (mp-23959) | <0 1 1> | <1 1 0> | 0.419 | 217.7 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 0.429 | 154.0 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 0.440 | 217.7 |
Ag (mp-124) | <1 0 0> | <1 1 0> | 0.453 | 290.3 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 0.477 | 112.6 |
ZnO (mp-2133) | <0 0 1> | <1 0 1> | 0.480 | 112.6 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.485 | 256.6 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 0.492 | 217.7 |
Al (mp-134) | <1 1 1> | <1 0 1> | 0.495 | 112.6 |
C (mp-48) | <1 0 0> | <1 0 0> | 0.532 | 154.0 |
GaSe (mp-1943) | <1 0 1> | <1 0 0> | 0.533 | 205.3 |
Ni (mp-23) | <1 1 0> | <1 0 1> | 0.560 | 225.1 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 0.572 | 154.0 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 0.581 | 200.4 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 0> | 0.584 | 72.6 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 0.601 | 307.9 |
YAlO3 (mp-3792) | <0 1 0> | <1 0 0> | 0.605 | 154.0 |
LiTaO3 (mp-3666) | <1 0 0> | <1 1 0> | 0.639 | 72.6 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 0.642 | 154.0 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 1> | 0.644 | 112.6 |
Au (mp-81) | <1 0 0> | <1 1 0> | 0.658 | 290.3 |
BN (mp-984) | <1 0 1> | <1 0 0> | 0.680 | 256.6 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 0.686 | 112.6 |
ZrO2 (mp-2858) | <0 0 1> | <1 1 0> | 0.696 | 217.7 |
BN (mp-984) | <0 0 1> | <1 0 0> | 0.772 | 154.0 |
LiAlO2 (mp-3427) | <0 0 1> | <1 1 0> | 0.806 | 217.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 0.835 | 205.3 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 0.857 | 256.6 |
Al (mp-134) | <1 1 0> | <1 0 0> | 0.919 | 205.3 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 0.924 | 256.6 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 0.937 | 205.3 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 0.941 | 217.7 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.952 | 51.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
346 | 117 | 117 | 0 | 0 | 0 |
117 | 409 | 138 | 0 | 0 | 0 |
117 | 138 | 409 | 0 | 0 | 0 |
0 | 0 | 0 | 137 | 0 | 0 |
0 | 0 | 0 | 0 | 89 | 0 |
0 | 0 | 0 | 0 | 0 | 89 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.4 | -0.7 | -0.7 | 0 | 0 | 0 |
-0.7 | 2.9 | -0.8 | 0 | 0 | 0 |
-0.7 | -0.8 | 2.9 | 0 | 0 | 0 |
0 | 0 | 0 | 7.3 | 0 | 0 |
0 | 0 | 0 | 0 | 11.2 | 0 |
0 | 0 | 0 | 0 | 0 | 11.2 |
Shear Modulus GV116 GPa |
Bulk Modulus KV212 GPa |
Shear Modulus GR111 GPa |
Bulk Modulus KR210 GPa |
Shear Modulus GVRH114 GPa |
Bulk Modulus KVRH211 GPa |
Elastic Anisotropy0.22 |
Poisson's Ratio0.27 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Nb5SiSn2 (mp-7557) | 0.5060 | 0.001 | 3 |
Ti5FeSb2 (mp-30326) | 0.5824 | 0.022 | 3 |
Ti5Sb2Rh (mp-16687) | 0.3048 | 0.030 | 3 |
Ti5CuSb2 (mp-13020) | 0.2986 | 0.001 | 3 |
Nb5GaSn2 (mp-17230) | 0.3852 | 0.000 | 3 |
Ta5Ge3 (mp-17615) | 0.1369 | 0.016 | 2 |
Ta5Ga3 (mp-568376) | 0.1495 | 0.006 | 2 |
Nb5Ge3 (mp-16842) | 0.1053 | 0.000 | 2 |
Nb5Si3 (mp-567996) | 0.0867 | 0.045 | 2 |
V5Si3 (mp-568671) | 0.1881 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ta_pv Si |
Final Energy/Atom-10.0127 eV |
Corrected Energy-160.2025 eV
-160.2025 eV = -160.2025 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)