Final Magnetic Moment0.005 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. |
Density8.23 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 ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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> | -0.028 | 278.6 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | -0.027 | 160.8 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | -0.022 | 160.8 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | -0.017 | 160.8 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 0.000 | 212.2 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.000 | 212.2 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.000 | 100.5 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.000 | 212.2 |
Au (mp-81) | <1 1 1> | <0 0 1> | 0.001 | 212.2 |
CaF2 (mp-2741) | <1 1 1> | <0 0 1> | 0.001 | 212.2 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 0.001 | 212.2 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 0.001 | 160.8 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 0.001 | 33.5 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.002 | 33.5 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 0.002 | 189.9 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 0.002 | 212.2 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.002 | 33.5 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 0.002 | 212.2 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 0.003 | 160.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.003 | 33.5 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 0.003 | 160.8 |
ZnO (mp-2133) | <1 1 1> | <0 0 1> | 0.004 | 189.9 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 0.004 | 301.6 |
CdWO4 (mp-19387) | <1 1 0> | <0 0 1> | 0.005 | 122.9 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 0.006 | 44.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.007 | 11.2 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 0.007 | 78.2 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 0.008 | 268.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 0.008 | 268.1 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 0.008 | 145.2 |
Al (mp-134) | <1 1 1> | <0 0 1> | 0.009 | 346.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.009 | 44.7 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 0.010 | 268.1 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 0.010 | 268.1 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 0.011 | 78.2 |
Si (mp-149) | <1 1 1> | <0 0 1> | 0.011 | 212.2 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 0.011 | 268.1 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 0.012 | 212.2 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 0.012 | 290.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 0.012 | 346.3 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 0.013 | 78.2 |
MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 0.014 | 122.9 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 0.014 | 78.2 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.015 | 78.2 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 0.015 | 145.2 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <0 0 1> | 0.016 | 178.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.017 | 44.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 0.018 | 122.9 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 0.018 | 189.9 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 0.019 | 145.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
77 | 22 | 19 | 4 | 0 | 0 |
22 | 77 | 19 | -4 | 0 | 0 |
19 | 19 | 84 | 0 | 0 | 0 |
4 | -4 | 0 | 23 | 0 | 0 |
0 | 0 | 0 | 0 | 23 | 4 |
0 | 0 | 0 | 0 | 4 | 27 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
14.9 | -3.9 | -2.5 | -3.6 | 0 | 0 |
-3.9 | 14.9 | -2.5 | 3.6 | 0 | 0 |
-2.5 | -2.5 | 13.1 | 0 | 0 | 0 |
-3.6 | 3.6 | 0 | 45.3 | 0 | 0 |
0 | 0 | 0 | 0 | 45.3 | -7.2 |
0 | 0 | 0 | 0 | -7.2 | 37.7 |
Shear Modulus GV26 GPa |
Bulk Modulus KV40 GPa |
Shear Modulus GR25 GPa |
Bulk Modulus KR40 GPa |
Shear Modulus GVRH26 GPa |
Bulk Modulus KVRH40 GPa |
Elastic Anisotropy0.21 |
Poisson's Ratio0.23 |
Equation | E0 (eV) | V0 (Å3) | B | C | |||
---|---|---|---|---|---|---|---|
mie_gruneisen | -4.630 | 32.084 | 2.246 | 2.641 | |||
pack_evans_james | -4.630 | 32.083 | 0.249 | 2.218 | |||
vinet | -4.630 | 32.078 | 2.265 | 3.353 | |||
tait | -4.630 | 32.069 | 0.253 | 4.303 | |||
birch_euler | -4.630 | 32.075 | 0.283 | -0.746 | |||
pourier_tarantola | -4.630 | 32.079 | 0.042 | 1.228 | |||
birch_lagrange | -4.633 | 32.089 | 0.151 | 5.058 | |||
murnaghan | -4.629 | 32.099 | 0.245 | 2.155 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.2244 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.2608 | 0.065 | 4 |
CrFeCoNi (mp-1096923) | 0.3753 | 0.193 | 4 |
Mg3In (mp-697180) | 0.0646 | 0.005 | 2 |
MgAu3 (mp-30408) | 0.1061 | 0.000 | 2 |
HfPd3 (mp-11453) | 0.0554 | 0.000 | 2 |
ZrPd3 (mp-30842) | 0.0792 | 0.000 | 2 |
HfPt3 (mp-11456) | 0.0706 | 0.000 | 2 |
Pr (mp-981544) | 0.0130 | 0.004 | 1 |
Re (mp-975065) | 0.0029 | 0.019 | 1 |
Li (mp-1018134) | 0.0114 | 0.000 | 1 |
Rb (mp-867126) | 0.0010 | 0.024 | 1 |
Ho (mp-10659) | 0.0073 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tb_3 |
Final Energy/Atom-4.6344 eV |
Corrected Energy-13.9031 eV
-13.9031 eV = -13.9031 eV (uncorrected energy)
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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)