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-0.157 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.172 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. |
Density9.62 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToScBi + Bi |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 321.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 171.5 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 321.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 192.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 107.2 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 272.5 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 235.8 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 42.9 |
KCl (mp-23193) | <1 1 0> | <1 1 1> | 296.1 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 214.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 250.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 212.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 222.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 192.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 171.5 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 321.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 85.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 272.5 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 222.1 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 212.6 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 364.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 85.8 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 321.6 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 200.4 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 107.2 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 141.7 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 343.0 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 42.9 |
TePb (mp-19717) | <1 1 0> | <1 1 1> | 296.1 |
TePb (mp-19717) | <1 1 1> | <1 0 1> | 218.0 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 300.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 85.8 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 327.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 343.0 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 64.3 |
BN (mp-984) | <0 0 1> | <0 0 1> | 192.9 |
BN (mp-984) | <1 0 0> | <1 0 1> | 272.5 |
BN (mp-984) | <1 0 1> | <0 0 1> | 343.0 |
BN (mp-984) | <1 1 0> | <1 1 1> | 296.1 |
BN (mp-984) | <1 1 1> | <0 0 1> | 278.7 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 128.6 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 171.5 |
LiNbO3 (mp-3731) | <1 1 0> | <0 0 1> | 128.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 0> | 212.6 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 278.7 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 212.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 278.7 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 250.5 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 257.3 |
MoS2 (mp-1434) | <0 0 1> | <1 1 0> | 70.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
65 | 72 | 41 | 0 | 0 | 0 |
72 | 65 | 41 | 0 | 0 | 0 |
41 | 41 | 70 | 0 | 0 | 0 |
0 | 0 | 0 | 6 | 0 | 0 |
0 | 0 | 0 | 0 | 6 | 0 |
0 | 0 | 0 | 0 | 0 | 19 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-64 | 75.4 | -6.8 | 0 | 0 | 0 |
75.4 | -64 | -6.8 | 0 | 0 | 0 |
-6.8 | -6.8 | 22.4 | 0 | 0 | 0 |
0 | 0 | 0 | 178.9 | 0 | 0 |
0 | 0 | 0 | 0 | 178.9 | 0 |
0 | 0 | 0 | 0 | 0 | 51.4 |
Shear Modulus GV9 GPa |
Bulk Modulus KV57 GPa |
Shear Modulus GR27 GPa |
Bulk Modulus KR55 GPa |
Shear Modulus GVRH18 GPa |
Bulk Modulus KVRH56 GPa |
Elastic Anisotropy-3.28 |
Poisson's Ratio0.35 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
GaCo2Ni (mp-20551) | 0.7381 | 0.080 | 3 |
Pa3W (mp-982597) | 0.0043 | 0.302 | 2 |
Sc3P (mp-981385) | 0.0340 | 0.342 | 2 |
HfGa3 (mp-11387) | 0.0255 | 0.000 | 2 |
ZrGa3 (mp-30685) | 0.0128 | 0.008 | 2 |
ZrSn3 (mp-1094312) | 0.0342 | 0.187 | 2 |
Ba (mp-1058581) | 0.6560 | 0.019 | 1 |
Cs (mp-1012110) | 0.6340 | 0.046 | 1 |
Ga (mp-140) | 0.3859 | 0.024 | 1 |
Sb (mp-10631) | 0.6726 | 0.302 | 1 |
In (mp-1055994) | 0.7001 | 0.030 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sc_sv Bi |
Final Energy/Atom-4.6574 eV |
Corrected Energy-18.6297 eV
-18.6297 eV = -18.6297 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)