Final Magnetic Moment0.001 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-0.097 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. |
Density18.54 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 |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 76.7 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 214.7 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 76.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 76.7 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 309.5 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 313.4 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 221.0 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 139.3 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 221.0 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 250.1 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 132.6 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 93.8 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 230.0 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 337.4 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 276.0 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 230.0 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 306.7 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 199.3 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 260.7 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 176.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 276.0 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 276.0 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 276.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 138.0 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 243.7 |
Ag (mp-124) | <1 1 1> | <1 0 1> | 278.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 122.7 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 76.7 |
GaSe (mp-1943) | <1 0 0> | <1 0 1> | 69.6 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 138.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 138.0 |
BN (mp-984) | <1 0 0> | <1 0 1> | 139.3 |
BN (mp-984) | <1 0 1> | <0 0 1> | 199.3 |
BN (mp-984) | <1 1 0> | <0 0 1> | 245.4 |
BN (mp-984) | <1 1 1> | <1 1 0> | 176.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 30.7 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 125.0 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 153.3 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 132.6 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 93.8 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 218.8 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 76.7 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 278.6 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 0> | 353.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 46.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 168.7 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 174.1 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 88.4 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 174.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 1> | 243.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
414 | 208 | 199 | 0 | 0 | 0 |
208 | 414 | 199 | 0 | 0 | 0 |
199 | 199 | 355 | 0 | 0 | 0 |
0 | 0 | 0 | 164 | 0 | 0 |
0 | 0 | 0 | 0 | 164 | 0 |
0 | 0 | 0 | 0 | 0 | 169 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.7 | -1.2 | -1.4 | 0 | 0 | 0 |
-1.2 | 3.7 | -1.4 | 0 | 0 | 0 |
-1.4 | -1.4 | 4.4 | 0 | 0 | 0 |
0 | 0 | 0 | 6.1 | 0 | 0 |
0 | 0 | 0 | 0 | 6.1 | 0 |
0 | 0 | 0 | 0 | 0 | 5.9 |
Shear Modulus GV138 GPa |
Bulk Modulus KV266 GPa |
Shear Modulus GR128 GPa |
Bulk Modulus KR264 GPa |
Shear Modulus GVRH133 GPa |
Bulk Modulus KVRH265 GPa |
Elastic Anisotropy0.40 |
Poisson's Ratio0.29 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZnCu2Ni (mp-30593) | 0.0404 | 0.005 | 3 |
CrCoPt2 (mp-570863) | 0.0621 | 0.000 | 3 |
LiCa6Ge (mp-12609) | 0.0724 | 0.180 | 3 |
GaFeNi2 (mp-1065359) | 0.0610 | 0.066 | 3 |
GaCo2Ni (mp-1018060) | 0.0655 | 0.075 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.1838 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3314 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.3763 | 0.193 | 4 |
SnGe3 (mp-979254) | 0.0041 | 0.309 | 2 |
VPt3 (mp-2705) | 0.0041 | 0.000 | 2 |
Ni3Au (mp-976818) | 0.0060 | 0.097 | 2 |
CrNi3 (mp-1007923) | 0.0054 | 0.000 | 2 |
VNi3 (mp-171) | 0.0056 | 0.000 | 2 |
Pr (mp-97) | 0.0601 | 0.008 | 1 |
Sm (mp-21377) | 0.0605 | 0.010 | 1 |
Th (mp-37) | 0.0660 | 0.000 | 1 |
Rb (mp-12628) | 0.0585 | 0.015 | 1 |
La (mp-156) | 0.0362 | 0.001 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tc_pv Pt |
Final Energy/Atom-7.2399 eV |
Corrected Energy-28.9595 eV
-28.9595 eV = -28.9595 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)