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-2.767 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. |
Density3.06 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.837 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*
|
SubclassificationLCEBR†
|
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%)
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.000 | 150.1 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 0.001 | 200.1 |
LiAlO2 (mp-3427) | <1 1 0> | <1 0 0> | 0.001 | 281.7 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 0.002 | 200.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.002 | 200.1 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 0.003 | 150.1 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.004 | 200.1 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.004 | 200.1 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 0.005 | 200.1 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 0.005 | 200.1 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 0.006 | 200.1 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 0.008 | 195.2 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.009 | 50.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.011 | 200.1 |
Ni (mp-23) | <1 1 0> | <1 0 1> | 0.011 | 226.0 |
Al (mp-134) | <1 1 1> | <0 0 1> | 0.014 | 200.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.014 | 200.1 |
LaF3 (mp-905) | <1 1 0> | <1 0 0> | 0.015 | 281.7 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 0.015 | 250.1 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 0.016 | 250.1 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 0.017 | 195.2 |
ZrO2 (mp-2858) | <1 1 -1> | <1 0 0> | 0.018 | 225.3 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 0.019 | 56.3 |
BN (mp-984) | <1 1 0> | <0 0 1> | 0.019 | 100.0 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 0.019 | 281.7 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 0.021 | 225.3 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 0.022 | 250.1 |
C (mp-48) | <0 0 1> | <1 0 0> | 0.024 | 225.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 0.025 | 200.1 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 0.026 | 200.1 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.030 | 225.3 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.033 | 225.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 0.033 | 150.1 |
TiO2 (mp-390) | <1 0 0> | <1 0 1> | 0.036 | 75.3 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.037 | 200.1 |
MgF2 (mp-1249) | <1 1 0> | <1 0 0> | 0.037 | 225.3 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.043 | 338.0 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.043 | 225.3 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 1> | 0.044 | 301.4 |
Si (mp-149) | <1 0 0> | <0 0 1> | 0.044 | 150.1 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 0.044 | 97.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 0.045 | 150.1 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 0.049 | 225.3 |
GdScO3 (mp-5690) | <1 1 1> | <1 1 0> | 0.055 | 292.7 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 0.055 | 169.0 |
Si (mp-149) | <1 1 0> | <1 0 0> | 0.055 | 169.0 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | 0.056 | 225.3 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 0.058 | 150.1 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 0.059 | 338.0 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 0.060 | 338.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
81 | 50 | 28 | 5 | 0 | 0 |
50 | 81 | 28 | -5 | 0 | 0 |
28 | 28 | 35 | 0 | 0 | 0 |
5 | -5 | 0 | 13 | 0 | 0 |
0 | 0 | 0 | 0 | 13 | 5 |
0 | 0 | 0 | 0 | 5 | 15 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
24.1 | -12.5 | -9.2 | -13.1 | 0 | 0 |
-12.5 | 24.1 | -9.2 | 13.1 | 0 | 0 |
-9.2 | -9.2 | 43.4 | 0 | 0 | 0 |
-13.1 | 13.1 | 0 | 84.1 | 0 | 0 |
0 | 0 | 0 | 0 | 84.1 | -26.1 |
0 | 0 | 0 | 0 | -26.1 | 73.2 |
Shear Modulus GV14 GPa |
Bulk Modulus KV46 GPa |
Shear Modulus GR12 GPa |
Bulk Modulus KR34 GPa |
Shear Modulus GVRH13 GPa |
Bulk Modulus KVRH40 GPa |
Elastic Anisotropy1.21 |
Poisson's Ratio0.35 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
1.93 | 0.00 | -0.00 |
0.00 | 1.93 | -0.00 |
-0.00 | -0.00 | 1.97 |
Dielectric Tensor εij (total) |
||
---|---|---|
7.20 | 0.00 | -0.00 |
0.00 | 7.20 | -0.00 |
-0.00 | -0.00 | 5.49 |
Polycrystalline dielectric constant
εpoly∞
1.94
|
Polycrystalline dielectric constant
εpoly
6.63
|
Refractive Index n1.39 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
BaSiF6 (mp-5588) | 0.0578 | 0.000 | 3 |
CsRuF6 (mp-8015) | 0.1558 | 0.000 | 3 |
RbRuF6 (mp-8014) | 0.1240 | 0.000 | 3 |
BaGeF6 (mp-14006) | 0.1784 | 0.000 | 3 |
KAsF6 (mp-4266) | 0.1784 | 0.000 | 3 |
Cs2TlSiH6 (mp-989560) | 0.7337 | 0.015 | 4 |
LiMgH6Ir (mp-866640) | 0.5801 | 0.000 | 4 |
Rb19O3 (mp-779582) | 0.5425 | 0.043 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv As F |
Final Energy/Atom-4.5539 eV |
Corrected Energy-36.4311 eV
-36.4311 eV = -36.4311 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)