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 / Atom0.029 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.029 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. |
Density1.58 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToC |
Band Gap1.547 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 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.
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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] |
---|---|---|---|
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 227.0 |
GaTe (mp-542812) | <0 0 1> | <0 0 1> | 232.3 |
WS2 (mp-224) | <1 1 0> | <0 0 1> | 232.3 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 279.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 84.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 68.6 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 68.6 |
C (mp-48) | <0 0 1> | <0 0 1> | 5.3 |
Ga2O3 (mp-886) | <1 0 1> | <0 0 1> | 184.8 |
Al (mp-134) | <1 1 1> | <0 0 1> | 84.5 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 68.6 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 227.0 |
C (mp-48) | <1 0 1> | <0 0 1> | 100.3 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 258.7 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 227.0 |
ZrO2 (mp-2858) | <1 1 0> | <0 0 1> | 79.2 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 190.1 |
SiC (mp-7631) | <1 1 1> | <0 0 1> | 163.7 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 100.3 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 274.6 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 274.6 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 184.8 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 227.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 142.6 |
Al (mp-134) | <1 0 0> | <0 0 1> | 211.2 |
ZrO2 (mp-2858) | <1 1 1> | <0 0 1> | 253.4 |
TeO2 (mp-2125) | <1 0 0> | <0 0 1> | 211.2 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 100.3 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 179.5 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 100.3 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 184.8 |
WSe2 (mp-1821) | <1 1 1> | <0 0 1> | 258.7 |
LiAlO2 (mp-3427) | <1 1 1> | <0 0 1> | 269.3 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 21.1 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 126.7 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 68.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 211.2 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 184.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 110.9 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 316.8 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 100.3 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 211.2 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 184.8 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 322.1 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 227.0 |
Al (mp-134) | <1 1 0> | <0 0 1> | 184.8 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 89.8 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 37.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 100.3 |
Ge (mp-32) | <1 1 0> | <0 0 1> | 184.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
3 | -1 | -1 | 0 | 0 | 0 |
-1 | 849 | 152 | 0 | -0 | 0 |
-1 | 152 | 849 | 0 | 0 | 0 |
0 | 0 | 0 | 349 | 0 | -0 |
0 | -0 | 0 | 0 | 1 | 0 |
0 | 0 | 0 | -0 | 0 | 1 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
306.0 | 0.4 | 0.4 | 0.0 | -0.3 | 0.0 |
0.4 | 1.2 | -0.2 | -0.0 | 0.3 | 0.0 |
0.4 | -0.2 | 1.2 | -0.0 | -0.3 | -0.0 |
0.0 | -0.0 | -0.0 | 2.9 | 0.0 | 0.6 |
-0.3 | 0.3 | -0.3 | 0.0 | 1019.7 | -0.0 |
0.0 | 0.0 | -0.0 | 0.6 | -0.0 | 1019.8 |
Shear Modulus GV174 GPa |
Bulk Modulus KV222 GPa |
Shear Modulus GR2 GPa |
Bulk Modulus KR3 GPa |
Shear Modulus GVRH88 GPa |
Bulk Modulus KVRH113 GPa |
Elastic Anisotropy488.86 |
Poisson's Ratio0.19 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: C |
Final Energy/Atom-9.1980 eV |
Corrected Energy-73.5841 eV
-73.5841 eV = -73.5841 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)