Final Magnetic Moment0.007 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 / Atom0.000 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. |
Density8.28 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 MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
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] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 294.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 168.0 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 56.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 350.0 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 266.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 168.0 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 270.6 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 156.9 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 294.0 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 216.5 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 261.4 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 322.0 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 224.0 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 98.0 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 209.1 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 224.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 336.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 216.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 313.7 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 270.6 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 210.0 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 266.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 98.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 140.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 294.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 112.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 266.0 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 271.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 168.0 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 56.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 112.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 182.0 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 224.0 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 209.1 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 261.4 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 252.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 84.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 266.0 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 210.0 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 90.6 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 182.0 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 224.0 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 182.0 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 261.4 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 261.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 42.0 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 210.0 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 266.0 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 280.0 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 126.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
54 | 20 | 14 | 0 | 0 | 0 |
20 | 54 | 14 | 0 | 0 | 0 |
14 | 14 | 57 | 0 | 0 | 0 |
0 | 0 | 0 | 16 | 0 | 0 |
0 | 0 | 0 | 0 | 16 | 0 |
0 | 0 | 0 | 0 | 0 | 17 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
21.9 | -7.2 | -3.6 | 0 | 0 | 0 |
-7.2 | 21.9 | -3.6 | 0 | 0 | 0 |
-3.6 | -3.6 | 19.4 | 0 | 0 | 0 |
0 | 0 | 0 | 61.3 | 0 | 0 |
0 | 0 | 0 | 0 | 61.3 | 0 |
0 | 0 | 0 | 0 | 0 | 58.2 |
Shear Modulus GV18 GPa |
Bulk Modulus KV29 GPa |
Shear Modulus GR18 GPa |
Bulk Modulus KR29 GPa |
Shear Modulus GVRH18 GPa |
Bulk Modulus KVRH29 GPa |
Elastic Anisotropy0.07 |
Poisson's Ratio0.25 |
Equation | E0 (eV) | V0 (Å3) | B | C | |||
---|---|---|---|---|---|---|---|
mie_gruneisen | -4.106 | 45.328 | 1.385 | 2.295 | |||
pack_evans_james | -4.106 | 45.327 | 0.154 | 2.104 | |||
vinet | -4.106 | 45.321 | 1.396 | 3.174 | |||
tait | -4.107 | 45.307 | 0.156 | 4.183 | |||
birch_euler | -4.107 | 45.312 | 0.175 | -0.850 | |||
pourier_tarantola | -4.106 | 45.324 | 0.026 | 1.105 | |||
birch_lagrange | -4.109 | 45.342 | 0.093 | 4.942 | |||
murnaghan | -4.106 | 45.345 | 0.151 | 2.049 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.2241 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.2779 | 0.065 | 4 |
CrFeCoNi (mp-1096923) | 0.3788 | 0.193 | 4 |
Mg3In (mp-697180) | 0.0735 | 0.005 | 2 |
MgAu3 (mp-30408) | 0.1123 | 0.000 | 2 |
HfPd3 (mp-11453) | 0.0512 | 0.000 | 2 |
ZrPd3 (mp-30842) | 0.0803 | 0.000 | 2 |
HfPt3 (mp-11456) | 0.0690 | 0.000 | 2 |
Cs (mp-639727) | 0.0089 | 0.026 | 1 |
Tl (mp-972373) | 0.0090 | 0.025 | 1 |
Rb (mp-604321) | 0.0098 | 0.002 | 1 |
Ho (mp-973986) | 0.0067 | 0.005 | 1 |
Tm (mp-971769) | 0.0102 | 0.011 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ac |
Final Energy/Atom-4.1212 eV |
Corrected Energy-16.4847 eV
-16.4847 eV = -16.4847 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)