Final Magnetic Moment0.003 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 / Atom0.000 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. |
Density8.55 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 MauguinR3m [166] |
Hall-R 3 2" |
Point Group3m |
Crystal Systemtrigonal |
Topological ClassificationTI*
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SubclassificationSEBR†
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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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | -0.033 | 275.6 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | -0.033 | 159.1 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | -0.012 | 159.1 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | -0.010 | 159.1 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | -0.000 | 275.6 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.000 | 33.2 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 0.000 | 210.0 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 0.000 | 210.0 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 0.000 | 187.9 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.000 | 33.2 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 0.000 | 187.9 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 0.000 | 33.2 |
CaF2 (mp-2741) | <1 1 1> | <0 0 1> | 0.000 | 210.0 |
Au (mp-81) | <1 1 1> | <0 0 1> | 0.000 | 210.0 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.001 | 99.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.001 | 11.1 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 0.001 | 210.0 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 0.001 | 77.4 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 0.002 | 210.0 |
Si (mp-149) | <1 1 1> | <0 0 1> | 0.003 | 210.0 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 0.003 | 210.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 0.003 | 342.6 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 0.004 | 77.4 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 0.004 | 287.4 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 0.004 | 77.4 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.005 | 77.4 |
ZnO (mp-2133) | <1 1 1> | <0 0 1> | 0.006 | 187.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.007 | 210.0 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.007 | 210.0 |
CdWO4 (mp-19387) | <1 1 0> | <0 0 1> | 0.008 | 121.6 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 0.008 | 298.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.009 | 33.2 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 0.009 | 210.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 0.010 | 265.2 |
Ge (mp-32) | <1 1 1> | <0 0 1> | 0.010 | 176.8 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 0.010 | 265.2 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 0.011 | 143.7 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.011 | 77.4 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.011 | 77.4 |
Ga2O3 (mp-886) | <1 0 1> | <0 0 1> | 0.013 | 187.9 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 0.013 | 176.8 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 0.014 | 44.2 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.014 | 210.0 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 0.014 | 265.2 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.015 | 176.8 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.015 | 176.8 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 0.016 | 265.2 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 0.016 | 176.8 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 0.017 | 154.7 |
MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 0.017 | 121.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
79 | 23 | 20 | 5 | 0 | 0 |
23 | 79 | 20 | -5 | 0 | 0 |
20 | 20 | 85 | 0 | 0 | 0 |
5 | -5 | 0 | 24 | 0 | 0 |
0 | 0 | 0 | 0 | 24 | 5 |
0 | 0 | 0 | 0 | 5 | 28 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
14.6 | -3.8 | -2.5 | -3.6 | 0 | 0 |
-3.8 | 14.6 | -2.5 | 3.6 | 0 | 0 |
-2.5 | -2.5 | 12.9 | 0 | 0 | 0 |
-3.6 | 3.6 | 0 | 43.4 | 0 | 0 |
0 | 0 | 0 | 0 | 43.4 | -7.3 |
0 | 0 | 0 | 0 | -7.3 | 36.8 |
Shear Modulus GV27 GPa |
Bulk Modulus KV41 GPa |
Shear Modulus GR26 GPa |
Bulk Modulus KR41 GPa |
Shear Modulus GVRH27 GPa |
Bulk Modulus KVRH41 GPa |
Elastic Anisotropy0.21 |
Poisson's Ratio0.23 |
Equation | E0 (eV) | V0 (Å3) | B | C | |||
---|---|---|---|---|---|---|---|
mie_gruneisen | -4.602 | 31.571 | 2.306 | 2.696 | |||
pack_evans_james | -4.602 | 31.571 | 0.256 | 2.237 | |||
vinet | -4.603 | 31.565 | 2.325 | 3.381 | |||
tait | -4.603 | 31.556 | 0.259 | 4.321 | |||
birch_euler | -4.603 | 31.563 | 0.291 | -0.730 | |||
pourier_tarantola | -4.603 | 31.566 | 0.043 | 1.246 | |||
birch_lagrange | -4.605 | 31.577 | 0.155 | 5.071 | |||
murnaghan | -4.602 | 31.585 | 0.252 | 2.173 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.2181 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.2435 | 0.065 | 4 |
CrFeCoNi (mp-1096923) | 0.3626 | 0.193 | 4 |
Mg3In (mp-697180) | 0.0501 | 0.004 | 2 |
MgAu3 (mp-30408) | 0.0954 | 0.000 | 2 |
HfPd3 (mp-11453) | 0.0608 | 0.000 | 2 |
ZrPd3 (mp-30842) | 0.0752 | 0.000 | 2 |
HfPt3 (mp-11456) | 0.0714 | 0.000 | 2 |
Gd (mp-1076915) | 0.0083 | 0.020 | 1 |
Na (mp-973198) | 0.0072 | 0.008 | 1 |
Tm (mp-1018122) | 0.0065 | 0.000 | 1 |
Lu (mp-973571) | 0.0153 | 0.001 | 1 |
Sm (mp-86) | 0.0083 | 0.001 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Dy_3 |
Final Energy/Atom-4.6068 eV |
Corrected Energy-13.8204 eV
-13.8204 eV = -13.8204 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)