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 / Atom0.000 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom< 0.001 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. |
Density1.13 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToN2 |
Band Gap7.025 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 MauguinR3c [167] |
Hall-R 3 2"c |
Point Group3m |
Crystal Systemtrigonal |
Topological Classificationtrivial*
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SubclassificationLCEBR†
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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.
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] |
---|---|---|---|---|
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.000 | 231.5 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.000 | 231.5 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 0.000 | 231.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.000 | 308.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.000 | 77.2 |
Ge (mp-32) | <1 1 1> | <0 0 1> | 0.000 | 231.5 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 0.001 | 242.5 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 0.001 | 231.5 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 0.001 | 231.5 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.001 | 308.7 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 0.002 | 77.2 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 0.002 | 231.5 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 0.002 | 77.2 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.002 | 77.2 |
SiC (mp-7631) | <1 0 1> | <1 0 1> | 0.002 | 143.7 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 0.002 | 308.7 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 0.002 | 308.7 |
MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 0.004 | 308.7 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 0.006 | 154.3 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 0.006 | 121.2 |
YAlO3 (mp-3792) | <0 1 1> | <1 0 0> | 0.006 | 242.5 |
SiC (mp-8062) | <1 1 0> | <1 0 0> | 0.006 | 242.5 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 0> | 0.007 | 242.5 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 0.010 | 231.5 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 0.010 | 121.2 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 0.010 | 308.7 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 0.011 | 77.2 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 0.012 | 308.7 |
Al2O3 (mp-1143) | <1 0 0> | <1 0 0> | 0.019 | 121.2 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 0.022 | 154.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
2 | 1 | 1 | 0 | 0 | 0 |
1 | 2 | 1 | -0 | 0 | 0 |
1 | 1 | 3 | 0 | 0 | 0 |
0 | -0 | 0 | 1 | 0 | 0 |
0 | 0 | 0 | 0 | 1 | 0 |
0 | 0 | 0 | 0 | 0 | 1 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
795.8 | -239.5 | -285.1 | -303.8 | 0 | 0 |
-239.5 | 795.8 | -285.1 | 303.8 | 0 | 0 |
-285.1 | -285.1 | 659.2 | 0 | 0 | 0 |
-303.8 | 303.8 | 0 | 1381.9 | 0 | 0 |
0 | 0 | 0 | 0 | 1381.9 | -607.6 |
0 | 0 | 0 | 0 | -607.6 | 2070.7 |
Shear Modulus GV1 GPa |
Bulk Modulus KV2 GPa |
Shear Modulus GR1 GPa |
Bulk Modulus KR2 GPa |
Shear Modulus GVRH1 GPa |
Bulk Modulus KVRH2 GPa |
Elastic Anisotropy0.90 |
Poisson's Ratio0.33 |
Equation | E0 (eV) | V0 (Å3) | B | C | |||
---|---|---|---|---|---|---|---|
mie_gruneisen | -8.330 | 25.746 | 3.629 | 4.513 | |||
pack_evans_james | -8.330 | 25.747 | 0.402 | 2.841 | |||
vinet | -8.330 | 25.736 | 3.674 | 4.325 | |||
tait | -8.330 | 25.731 | 0.407 | 4.956 | |||
birch_euler | -8.330 | 25.744 | 0.455 | -0.151 | |||
pourier_tarantola | -8.331 | 25.734 | 0.069 | 1.879 | |||
birch_lagrange | -8.335 | 25.740 | 0.252 | 5.638 | |||
murnaghan | -8.329 | 25.766 | 0.394 | 2.739 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CO (mp-11875) | 0.3400 | 0.661 | 2 |
CO (mp-556660) | 0.1747 | 0.676 | 2 |
CaC2 (mp-1071565) | 0.2467 | 3.632 | 2 |
LaS (mp-1068462) | 0.4607 | 2.669 | 2 |
NO (mp-31000) | 0.5154 | 0.467 | 2 |
O2 (mp-611836) | 0.2534 | 0.010 | 1 |
H2 (mp-973783) | 0.2522 | 0.000 | 1 |
O2 (mp-610917) | 0.3125 | 0.012 | 1 |
O2 (mp-1087546) | 0.2802 | 0.018 | 1 |
O2 (mp-1091399) | 0.3466 | 0.001 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: N |
Final Energy/Atom-8.3205 eV |
Corrected Energy-127.2396 eV
-127.2396 eV = -133.1287 eV (uncorrected energy) + 5.8892 eV (MP Gas Correction)
|
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)