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-1.274 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. |
Density7.92 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.062 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 MauguinP63mc [186] |
HallP 6c 2c |
Point Group6mm |
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 | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 301.7 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 200.1 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 235.2 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 188.2 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 203.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 109.8 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 192.0 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 188.2 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 356.6 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 164.6 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 313.6 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 203.9 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 82.3 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 285.1 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 150.1 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 329.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 62.7 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 137.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 266.6 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 156.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 62.7 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 221.2 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 313.6 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 329.2 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 82.3 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 203.9 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 235.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 150.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 332.6 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 221.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 313.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 221.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 329.2 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 109.7 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 62.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 164.6 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 313.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 221.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 332.6 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 221.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 109.8 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 301.7 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 235.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 15.7 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 313.6 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 235.2 |
YVO4 (mp-19133) | <1 0 1> | <1 1 0> | 142.5 |
YVO4 (mp-19133) | <1 1 1> | <1 0 1> | 252.8 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 235.2 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 250.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
107 | 78 | 66 | 0 | 0 | 0 |
78 | 107 | 66 | 0 | 0 | 0 |
66 | 66 | 80 | 0 | 0 | 0 |
0 | 0 | 0 | 28 | 0 | 0 |
0 | 0 | 0 | 0 | 28 | 0 |
0 | 0 | 0 | 0 | 0 | 14 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
24 | -10.7 | -11 | 0 | 0 | 0 |
-10.7 | 24 | -11 | 0 | 0 | 0 |
-11 | -11 | 30.7 | 0 | 0 | 0 |
0 | 0 | 0 | 35.9 | 0 | 0 |
0 | 0 | 0 | 0 | 35.9 | 0 |
0 | 0 | 0 | 0 | 0 | 69.4 |
Shear Modulus GV20 GPa |
Bulk Modulus KV80 GPa |
Shear Modulus GR17 GPa |
Bulk Modulus KR75 GPa |
Shear Modulus GVRH18 GPa |
Bulk Modulus KVRH77 GPa |
Elastic Anisotropy0.73 |
Poisson's Ratio0.39 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.17357 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | -0.17357 | 0.00000 | 0.00000 |
-0.14994 | -0.14994 | 0.99115 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max1.01358 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
-1.00000 |
-0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
6.81 | -0.00 | 0.00 |
-0.00 | 6.81 | 0.00 |
0.00 | 0.00 | 7.09 |
Dielectric Tensor εij (total) |
||
---|---|---|
13.70 | -0.00 | -0.00 |
-0.00 | 13.70 | 0.00 |
-0.00 | 0.00 | 16.10 |
Polycrystalline dielectric constant
εpoly∞
6.90
|
Polycrystalline dielectric constant
εpoly
14.50
|
Refractive Index n2.63 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li2CrO3 (mp-770149) | 0.4168 | 0.072 | 3 |
MgSnN2 (mp-1029791) | 0.4586 | 0.000 | 3 |
Mg2TaN3 (mp-1029442) | 0.3621 | 0.000 | 3 |
Mg2NbN3 (mp-1029408) | 0.3043 | 0.031 | 3 |
Mg2SbN3 (mp-1029378) | 0.3531 | 0.000 | 3 |
Li4Fe3CoO8 (mp-771610) | 0.4063 | 0.075 | 4 |
LiMn5O5F (mp-764332) | 0.3225 | 0.089 | 4 |
LiCo5O5F (mp-764225) | 0.4055 | 0.069 | 4 |
LiMn7O7F (mp-764671) | 0.3317 | 0.083 | 4 |
Li5CoOF5 (mp-853165) | 0.2942 | 0.037 | 4 |
PrH (mp-975657) | 0.1322 | 0.082 | 2 |
PmH (mp-863656) | 0.2616 | 0.000 | 2 |
MgO (mp-549706) | 0.2225 | 0.074 | 2 |
CdO (mp-13119) | 0.3312 | 0.007 | 2 |
ZrN (mp-13126) | 0.3106 | 0.448 | 2 |
Ge (mp-1007760) | 0.6124 | 0.022 | 1 |
Si (mp-165) | 0.6184 | 0.013 | 1 |
C (mp-47) | 0.6236 | 0.162 | 1 |
C (mp-24) | 0.5424 | 0.833 | 1 |
C (mp-1078845) | 0.6873 | 0.266 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ac N |
Final Energy/Atom-7.3110 eV |
Corrected Energy-29.2439 eV
-29.2439 eV = -29.2439 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)