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-0.696 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. |
Density1.46 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.916 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 |
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] |
---|---|---|---|---|
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.000 | 202.0 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 0.002 | 202.0 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 0.005 | 62.2 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 0.007 | 202.0 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 0.011 | 264.2 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 0.011 | 310.8 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.014 | 62.2 |
SiC (mp-11714) | <1 0 0> | <1 0 1> | 0.014 | 249.4 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.014 | 62.2 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 0.014 | 202.0 |
Ga2O3 (mp-886) | <1 1 0> | <0 0 1> | 0.018 | 295.2 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 0.019 | 248.6 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.020 | 108.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.022 | 62.2 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 0.022 | 224.5 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 0.022 | 224.5 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.023 | 108.8 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.024 | 202.0 |
CaF2 (mp-2741) | <1 1 0> | <1 1 1> | 0.028 | 173.0 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 0.029 | 108.8 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 0.031 | 233.1 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 0.035 | 62.2 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.036 | 62.2 |
MgF2 (mp-1249) | <0 0 1> | <1 0 1> | 0.037 | 178.2 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 0.038 | 295.2 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 0.039 | 224.5 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 1> | 0.042 | 71.3 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 1> | 0.042 | 173.0 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 0.043 | 128.3 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 0> | 0.045 | 160.3 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 0.045 | 264.2 |
CsI (mp-614603) | <1 1 0> | <1 1 1> | 0.045 | 173.0 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 0.050 | 248.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.053 | 15.5 |
C (mp-66) | <1 1 1> | <0 0 1> | 0.054 | 202.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 0.054 | 264.2 |
BaTiO3 (mp-5986) | <1 0 1> | <1 1 0> | 0.056 | 277.7 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <0 0 1> | 0.061 | 186.5 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.063 | 202.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 0.063 | 233.1 |
ZnO (mp-2133) | <1 1 1> | <1 0 1> | 0.065 | 285.1 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 0.065 | 320.7 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 0.066 | 202.0 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 0.071 | 202.0 |
LaF3 (mp-905) | <1 1 0> | <0 0 1> | 0.073 | 93.2 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 0.073 | 192.4 |
CsI (mp-614603) | <1 1 1> | <0 0 1> | 0.075 | 108.8 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 0.079 | 310.8 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 0.079 | 248.6 |
SiC (mp-8062) | <1 1 0> | <1 0 0> | 0.080 | 160.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
98 | 22 | 3 | 0 | 0 | 0 |
22 | 98 | 3 | 0 | 0 | 0 |
3 | 3 | 106 | 0 | 0 | 0 |
0 | 0 | 0 | 24 | 0 | 0 |
0 | 0 | 0 | 0 | 24 | 0 |
0 | 0 | 0 | 0 | 0 | 38 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
10.7 | -2.4 | -0.3 | 0 | 0 | 0 |
-2.4 | 10.7 | -0.3 | 0 | 0 | 0 |
-0.3 | -0.3 | 9.5 | 0 | 0 | 0 |
0 | 0 | 0 | 41 | 0 | 0 |
0 | 0 | 0 | 0 | 41 | 0 |
0 | 0 | 0 | 0 | 0 | 26.3 |
Shear Modulus GV36 GPa |
Bulk Modulus KV40 GPa |
Shear Modulus GR33 GPa |
Bulk Modulus KR40 GPa |
Shear Modulus GVRH34 GPa |
Bulk Modulus KVRH40 GPa |
Elastic Anisotropy0.46 |
Poisson's Ratio0.17 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
6.81 | 0.00 | 0.00 |
0.00 | 6.81 | 0.00 |
0.00 | 0.00 | 7.00 |
Dielectric Tensor εij (total) |
||
---|---|---|
11.35 | 0.00 | 0.00 |
0.00 | 11.35 | 0.00 |
0.00 | 0.00 | 11.53 |
Polycrystalline dielectric constant
εpoly∞
6.87
|
Polycrystalline dielectric constant
εpoly
11.41
|
Refractive Index n2.62 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li2CuP (mp-675589) | 0.3063 | 0.020 | 3 |
Li2CuP (mp-12029) | 0.3960 | 0.000 | 3 |
ZrAlPt2 (mp-10906) | 0.1027 | 0.677 | 3 |
Li2CuAs (mp-15686) | 0.3244 | 0.000 | 3 |
HfAlPt2 (mp-1078728) | 0.1407 | 0.695 | 3 |
Li3As (mp-757) | 0.0234 | 0.000 | 2 |
Na3Sb (mp-7956) | 0.0542 | 0.000 | 2 |
Na3Bi (mp-27838) | 0.0492 | 0.000 | 2 |
K3Bi (mp-569940) | 0.0794 | 0.000 | 2 |
Rb3Bi (mp-569095) | 0.0889 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv P |
Final Energy/Atom-3.4815 eV |
Corrected Energy-27.8519 eV
-27.8519 eV = -27.8519 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)