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-0.964 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. |
Density5.46 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.019 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/m [176] |
Hall-P 6c |
Point Group6/m |
Crystal Systemhexagonal |
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] |
---|---|---|---|---|
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.000 | 165.5 |
BN (mp-984) | <1 0 1> | <0 0 1> | 0.006 | 220.7 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.009 | 220.7 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.018 | 165.5 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.023 | 165.5 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.023 | 128.9 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.032 | 165.5 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.035 | 128.9 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 0.039 | 214.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.040 | 220.7 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 1> | 0.046 | 209.8 |
SrTiO3 (mp-4651) | <1 0 0> | <0 0 1> | 0.047 | 220.7 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 0.048 | 343.8 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.048 | 128.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.052 | 128.9 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 1> | 0.052 | 139.9 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.058 | 165.5 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.059 | 165.5 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 0.064 | 275.9 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 0.067 | 214.9 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.069 | 128.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 0.071 | 275.9 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.071 | 214.9 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 0.072 | 171.9 |
TiO2 (mp-390) | <1 1 1> | <1 0 0> | 0.073 | 214.9 |
Al (mp-134) | <1 1 0> | <0 0 1> | 0.077 | 275.9 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 0.079 | 171.9 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.082 | 214.9 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.086 | 128.9 |
YAlO3 (mp-3792) | <1 0 1> | <1 1 0> | 0.087 | 148.9 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 0.092 | 300.9 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 0.093 | 220.7 |
C (mp-48) | <1 0 1> | <1 0 0> | 0.095 | 257.9 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 0.095 | 128.9 |
SrTiO3 (mp-4651) | <1 1 1> | <1 0 1> | 0.096 | 69.9 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.096 | 257.9 |
MgF2 (mp-1249) | <1 1 1> | <1 0 0> | 0.098 | 300.9 |
WSe2 (mp-1821) | <1 0 1> | <1 0 0> | 0.102 | 257.9 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 0.105 | 257.9 |
TbScO3 (mp-31119) | <1 0 0> | <1 0 1> | 0.105 | 139.9 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 0.106 | 139.9 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.111 | 128.9 |
SiC (mp-11714) | <1 1 0> | <1 0 0> | 0.113 | 214.9 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 0.114 | 275.9 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 0.117 | 55.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 0.124 | 43.0 |
TiO2 (mp-390) | <1 1 0> | <1 0 1> | 0.128 | 209.8 |
Mg (mp-153) | <1 0 1> | <1 0 1> | 0.135 | 279.8 |
LiGaO2 (mp-5854) | <1 0 1> | <1 1 0> | 0.143 | 223.3 |
C (mp-48) | <1 1 1> | <1 0 0> | 0.147 | 171.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
88 | 36 | 39 | 0 | 0 | 0 |
36 | 88 | 39 | 0 | 0 | 0 |
39 | 39 | 107 | 0 | 0 | 0 |
0 | 0 | 0 | 34 | 0 | 0 |
0 | 0 | 0 | 0 | 34 | 0 |
0 | 0 | 0 | 0 | 0 | 26 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
14.8 | -4.4 | -3.8 | 0 | 0 | 0 |
-4.4 | 14.8 | -3.8 | 0 | 0 | 0 |
-3.8 | -3.8 | 12.2 | 0 | 0 | 0 |
0 | 0 | 0 | 29 | 0 | 0 |
0 | 0 | 0 | 0 | 29 | 0 |
0 | 0 | 0 | 0 | 0 | 38.5 |
Shear Modulus GV30 GPa |
Bulk Modulus KV57 GPa |
Shear Modulus GR30 GPa |
Bulk Modulus KR56 GPa |
Shear Modulus GVRH30 GPa |
Bulk Modulus KVRH57 GPa |
Elastic Anisotropy0.10 |
Poisson's Ratio0.27 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
16.87 | -0.00 | 0.00 |
0.00 | 16.87 | 0.00 |
0.00 | 0.00 | 12.79 |
Dielectric Tensor εij (total) |
||
---|---|---|
21.45 | -0.00 | 0.00 |
0.00 | 21.45 | 0.00 |
0.00 | 0.00 | 19.64 |
Polycrystalline dielectric constant
εpoly∞
15.51
|
Polycrystalline dielectric constant
εpoly
20.84
|
Refractive Index n3.94 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ba3MnN3 (mp-9324) | 0.2491 | 0.000 | 3 |
Ba3CrN3 (mp-12905) | 0.2480 | 0.000 | 3 |
Sr3OsN3 (mp-1029686) | 0.2595 | 0.000 | 3 |
Sr3IrN3 (mp-1029741) | 0.2998 | 0.000 | 3 |
Sr3RuN3 (mp-1029750) | 0.2675 | 0.000 | 3 |
KNa2BO3 (mp-8263) | 0.7004 | 0.000 | 4 |
BaLiBO3 (mp-6499) | 0.6829 | 0.000 | 4 |
LiMnBO3 (mp-769942) | 0.6990 | 0.056 | 4 |
LiFeBO3 (mp-769690) | 0.5516 | 0.084 | 4 |
Ba4GaN3O (mp-1019516) | 0.7363 | 0.064 | 4 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sr_sv W_pv N |
Final Energy/Atom-6.9471 eV |
Corrected Energy-99.4248 eV
Uncorrected energy = -97.2588 eV
Composition-based energy adjustment (-0.361 eV/atom x 6.0 atoms) = -2.1660 eV
Corrected energy = -99.4248 eV
|
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)