Final Magnetic Moment0.008 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 / Atom0.389 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.534 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. |
Density1.16 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToKN3 + K |
Band Gap0.000 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/mcm [193] |
Hall-P 6c 2 |
Point Group6/mmm |
Crystal Systemhexagonal |
Topological ClassificationTI*
|
SubclassificationSEBR†
|
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 | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 1 1> | 109.8 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 167.5 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 208.0 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 223.4 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 290.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 156.0 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 208.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 228.9 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 208.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 279.2 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 279.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 208.0 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 279.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 208.0 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 208.0 |
GaSe (mp-1943) | <1 0 1> | <1 0 0> | 279.2 |
BN (mp-984) | <1 0 0> | <0 0 1> | 208.0 |
BN (mp-984) | <1 1 1> | <1 0 1> | 305.2 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 208.0 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 223.4 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 223.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 279.2 |
Al (mp-134) | <1 1 0> | <1 0 0> | 279.2 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 1> | 305.2 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 156.0 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 208.0 |
MgO (mp-1265) | <1 0 0> | <1 0 1> | 305.2 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 223.4 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 279.2 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 290.2 |
KP(HO2)2 (mp-23959) | <0 1 1> | <1 0 0> | 111.7 |
LaF3 (mp-905) | <0 0 1> | <1 0 0> | 279.2 |
LaF3 (mp-905) | <1 0 1> | <1 0 0> | 279.2 |
LaF3 (mp-905) | <1 1 0> | <1 0 0> | 279.2 |
GaP (mp-2490) | <1 1 0> | <1 0 0> | 167.5 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 52.0 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 1> | 228.9 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 1> | 305.2 |
Ni (mp-23) | <1 0 0> | <1 0 1> | 305.2 |
Ni (mp-23) | <1 1 0> | <1 0 1> | 228.9 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 1> | 219.6 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 193.4 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 52.0 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 260.0 |
InSb (mp-20012) | <1 1 0> | <0 0 1> | 260.0 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 208.0 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 1> | 228.9 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 111.7 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 0> | 167.5 |
NdGaO3 (mp-3196) | <1 0 0> | <1 0 0> | 223.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
10 | 3 | 6 | 0 | 0 | 0 |
3 | 10 | 6 | 0 | 0 | 0 |
6 | 6 | 23 | 0 | 0 | 0 |
0 | 0 | 0 | 7 | 0 | 0 |
0 | 0 | 0 | 0 | 7 | 0 |
0 | 0 | 0 | 0 | 0 | 4 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
115.6 | -17.8 | -23.9 | 0 | 0 | 0 |
-17.8 | 115.6 | -23.9 | 0 | 0 | 0 |
-23.9 | -23.9 | 54.4 | 0 | 0 | 0 |
0 | 0 | 0 | 144.5 | 0 | 0 |
0 | 0 | 0 | 0 | 144.5 | 0 |
0 | 0 | 0 | 0 | 0 | 266.7 |
Shear Modulus GV5 GPa |
Bulk Modulus KV8 GPa |
Shear Modulus GR5 GPa |
Bulk Modulus KR6 GPa |
Shear Modulus GVRH5 GPa |
Bulk Modulus KVRH7 GPa |
Elastic Anisotropy0.87 |
Poisson's Ratio0.21 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv N |
Final Energy/Atom-2.4318 eV |
Corrected Energy-19.4547 eV
-19.4547 eV = -19.4547 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)