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-0.214 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. |
Density10.46 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinP6m2 [187] |
HallP 6 2 |
Point Group6m2 |
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] |
---|---|---|---|
KCl (mp-23193) | <1 0 0> | <1 1 0> | 208.1 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 241.1 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 213.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 213.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 260.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 137.8 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 55.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 320.4 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 232.9 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 192.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 160.2 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 137.8 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 172.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 80.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 69.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 27.6 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 340.4 |
InP (mp-20351) | <1 1 0> | <1 1 1> | 247.5 |
C (mp-48) | <0 0 1> | <0 0 1> | 20.7 |
C (mp-48) | <1 0 0> | <0 0 1> | 75.8 |
C (mp-48) | <1 0 1> | <0 0 1> | 158.4 |
C (mp-48) | <1 1 0> | <0 0 1> | 268.7 |
C (mp-48) | <1 1 1> | <0 0 1> | 234.2 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 62.0 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 172.2 |
Te2W (mp-22693) | <0 0 1> | <1 1 1> | 176.8 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 220.2 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 241.1 |
Te2W (mp-22693) | <1 1 0> | <1 0 0> | 220.2 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 241.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 62.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 110.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 89.6 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 104.0 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 173.4 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 148.2 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 300.3 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 213.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 160.2 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 137.8 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 172.2 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 0> | 220.2 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 103.3 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 241.1 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 130.9 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 1> | 275.3 |
CdWO4 (mp-19387) | <1 1 0> | <1 1 0> | 277.4 |
CdWO4 (mp-19387) | <1 1 1> | <1 0 0> | 160.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 232.9 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 337.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
552 | 172 | 211 | 0 | 0 | 0 |
172 | 552 | 211 | 0 | 0 | 0 |
211 | 211 | 630 | 0 | 0 | 0 |
0 | 0 | 0 | 171 | 0 | 0 |
0 | 0 | 0 | 0 | 171 | 0 |
0 | 0 | 0 | 0 | 0 | 190 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2.2 | -0.5 | -0.6 | 0 | 0 | 0 |
-0.5 | 2.2 | -0.6 | 0 | 0 | 0 |
-0.6 | -0.6 | 2 | 0 | 0 | 0 |
0 | 0 | 0 | 5.8 | 0 | 0 |
0 | 0 | 0 | 0 | 5.8 | 0 |
0 | 0 | 0 | 0 | 0 | 5.3 |
Shear Modulus GV182 GPa |
Bulk Modulus KV325 GPa |
Shear Modulus GR182 GPa |
Bulk Modulus KR322 GPa |
Shear Modulus GVRH182 GPa |
Bulk Modulus KVRH323 GPa |
Elastic Anisotropy0.03 |
Poisson's Ratio0.26 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
KNbSe2 (mp-7940) | 0.6971 | 0.029 | 3 |
LiNb2O (mp-1025455) | 0.5124 | 0.686 | 3 |
NbInSe2 (mp-1018116) | 0.1649 | 0.004 | 3 |
InMoS2 (mp-1087488) | 0.4856 | 0.091 | 3 |
NbInS2 (mp-20621) | 0.2316 | 0.016 | 3 |
SrMg (mp-1094286) | 0.5063 | 0.204 | 2 |
Re3N (mp-974435) | 0.0627 | 0.000 | 2 |
SrMg2 (mp-1094282) | 0.3981 | 0.275 | 2 |
SrMg2 (mp-1094323) | 0.5431 | 0.272 | 2 |
Sr2Mg (mp-1094355) | 0.4920 | 0.152 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tc_pv N |
Final Energy/Atom-9.9722 eV |
Corrected Energy-39.8888 eV
-39.8888 eV = -39.8888 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)