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-0.401 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. |
Density3.86 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.447 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 MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
Crystal Systemhexagonal |
sign indicates spin ↑ ↓
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] |
---|---|---|---|---|
C (mp-48) | <0 0 1> | <0 0 1> | 0.000 | 163.5 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.007 | 163.5 |
TiO2 (mp-390) | <0 0 1> | <1 0 1> | 0.007 | 262.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.009 | 345.1 |
TbScO3 (mp-31119) | <1 1 0> | <1 1 0> | 0.011 | 255.3 |
WS2 (mp-224) | <1 1 1> | <0 0 1> | 0.012 | 236.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 0.017 | 255.3 |
C (mp-48) | <1 1 1> | <1 1 0> | 0.020 | 170.2 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 0> | 0.020 | 344.0 |
SiC (mp-8062) | <1 1 0> | <1 0 0> | 0.030 | 245.7 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 0.033 | 127.2 |
YAlO3 (mp-3792) | <1 1 1> | <1 0 1> | 0.035 | 314.3 |
ZnO (mp-2133) | <1 0 0> | <1 0 0> | 0.048 | 245.7 |
GdScO3 (mp-5690) | <1 1 0> | <1 1 0> | 0.049 | 255.3 |
C (mp-66) | <1 0 0> | <1 1 0> | 0.052 | 255.3 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 0.056 | 381.5 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 0.059 | 127.2 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 0.074 | 344.0 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 0.077 | 272.5 |
C (mp-48) | <1 0 1> | <1 0 1> | 0.080 | 157.2 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.083 | 127.2 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 0.084 | 163.5 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 0> | 0.086 | 344.0 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 0.097 | 145.3 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 0> | 0.106 | 147.4 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 1> | 0.110 | 262.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.110 | 163.5 |
MgF2 (mp-1249) | <1 1 1> | <1 0 1> | 0.112 | 209.6 |
SrTiO3 (mp-4651) | <1 0 0> | <0 0 1> | 0.124 | 218.0 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 0.125 | 290.6 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 0.129 | 236.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 0.129 | 85.1 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 0.136 | 127.2 |
SrTiO3 (mp-4651) | <1 1 0> | <1 1 0> | 0.139 | 255.3 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.147 | 196.6 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 0.155 | 344.0 |
Al (mp-134) | <1 1 1> | <0 0 1> | 0.155 | 345.1 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 0.156 | 344.0 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 0.161 | 290.6 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 0.182 | 209.6 |
ZrO2 (mp-2858) | <0 1 0> | <1 0 0> | 0.186 | 344.0 |
NaCl (mp-22862) | <1 1 0> | <1 0 1> | 0.190 | 314.3 |
TbScO3 (mp-31119) | <0 1 0> | <1 1 0> | 0.191 | 85.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 0.192 | 90.8 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.199 | 127.2 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.200 | 127.2 |
SiC (mp-11714) | <1 0 1> | <1 0 1> | 0.201 | 262.0 |
MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 0.203 | 272.5 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.204 | 163.5 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 1> | 0.204 | 262.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
77 | 22 | 6 | 0 | 0 | 0 |
22 | 77 | 6 | 0 | 0 | 0 |
6 | 6 | 27 | 0 | 0 | 0 |
0 | 0 | 0 | 10 | 0 | 0 |
0 | 0 | 0 | 0 | 10 | 0 |
0 | 0 | 0 | 0 | 0 | 27 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
14.4 | -4 | -2.1 | 0 | 0 | 0 |
-4 | 14.4 | -2.1 | 0 | 0 | 0 |
-2.1 | -2.1 | 37.3 | 0 | 0 | 0 |
0 | 0 | 0 | 99.4 | 0 | 0 |
0 | 0 | 0 | 0 | 99.4 | 0 |
0 | 0 | 0 | 0 | 0 | 36.6 |
Shear Modulus GV19 GPa |
Bulk Modulus KV27 GPa |
Shear Modulus GR15 GPa |
Bulk Modulus KR20 GPa |
Shear Modulus GVRH17 GPa |
Bulk Modulus KVRH24 GPa |
Elastic Anisotropy1.82 |
Poisson's Ratio0.21 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
34.66 | -0.00 | 0.00 |
-0.00 | 34.66 | 0.00 |
0.00 | 0.00 | 5.01 |
Dielectric Tensor εij (total) |
||
---|---|---|
41.06 | -0.00 | 0.00 |
-0.00 | 41.06 | 0.00 |
0.00 | 0.00 | 8.16 |
Polycrystalline dielectric constant
εpoly∞
24.78
|
Polycrystalline dielectric constant
εpoly
30.09
|
Refractive Index n4.98 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NaBeAs (mp-9573) | 0.0178 | 0.000 | 3 |
KCuSe (mp-7435) | 0.0081 | 0.000 | 3 |
LiMg9B20 (mp-35040) | 0.1239 | 0.022 | 3 |
KZnSb (mp-10161) | 0.1001 | 0.010 | 3 |
BaAlGe (mp-13272) | 0.0618 | 0.000 | 3 |
BaGa2 (mp-1219) | 0.0444 | 0.000 | 2 |
TbB2 (mp-965) | 0.0331 | 0.000 | 2 |
YB2 (mp-1542) | 0.0058 | 0.000 | 2 |
DyB2 (mp-2057) | 0.0025 | 0.000 | 2 |
HoB2 (mp-2267) | 0.0290 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Zn Sb |
Final Energy/Atom-2.5714 eV |
Corrected Energy-15.4285 eV
-15.4285 eV = -15.4285 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)