Final Magnetic Moment0.003 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-0.226 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. |
Density10.99 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 MauguinP6222 [180] |
HallP 62 2c (0 0 1) |
Point Group622 |
Crystal Systemhexagonal |
Topological ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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 0 0> | 170.5 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 80.9 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 202.2 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 326.0 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 152.1 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 283.1 |
BaF2 (mp-1029) | <1 0 0> | <1 1 1> | 188.8 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 65.2 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 306.9 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 80.9 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 108.7 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 314.7 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 347.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 260.8 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 314.7 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 282.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 306.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 283.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 161.7 |
InAs (mp-20305) | <1 0 0> | <1 1 1> | 188.8 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 283.1 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 170.5 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 341.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 282.5 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 217.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 306.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 86.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 21.7 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 236.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 86.9 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 102.3 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 260.8 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 323.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 161.7 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 260.8 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 65.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 282.5 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 282.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 68.2 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 121.3 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 170.5 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 295.3 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 347.7 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 272.8 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 86.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 65.2 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 251.7 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 283.1 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 170.5 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 86.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
266 | 72 | 68 | 0 | 0 | 0 |
72 | 266 | 68 | 0 | 0 | 0 |
68 | 68 | 364 | 0 | 0 | 0 |
0 | 0 | 0 | 95 | 0 | 0 |
0 | 0 | 0 | 0 | 95 | 0 |
0 | 0 | 0 | 0 | 0 | 97 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.2 | -1 | -0.6 | 0 | 0 | 0 |
-1 | 4.2 | -0.6 | 0 | 0 | 0 |
-0.6 | -0.6 | 3 | 0 | 0 | 0 |
0 | 0 | 0 | 10.5 | 0 | 0 |
0 | 0 | 0 | 0 | 10.5 | 0 |
0 | 0 | 0 | 0 | 0 | 10.3 |
Shear Modulus GV103 GPa |
Bulk Modulus KV146 GPa |
Shear Modulus GR101 GPa |
Bulk Modulus KR143 GPa |
Shear Modulus GVRH102 GPa |
Bulk Modulus KVRH144 GPa |
Elastic Anisotropy0.11 |
Poisson's Ratio0.21 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LaSb2Au (mp-675224) | 0.4219 | 0.286 | 3 |
LiFeAs (mp-1008927) | 0.6897 | 0.296 | 3 |
NbGe2 (mp-363) | 0.0229 | 0.000 | 2 |
Ga2Os (mp-570875) | 0.1183 | 0.074 | 2 |
Ga2Ru (mp-1072429) | 0.1280 | 0.000 | 2 |
TiSi2 (mp-2582) | 0.1008 | 0.008 | 2 |
VGe2 (mp-1084800) | 0.1147 | 0.019 | 2 |
Sc (mp-601273) | 0.3929 | 0.128 | 1 |
Pr (mp-568938) | 0.5148 | 0.096 | 1 |
Pa (mp-62) | 0.5157 | 0.027 | 1 |
Pr (mp-1056311) | 0.4443 | 0.096 | 1 |
Sn (mp-55) | 0.4245 | 0.047 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ta_pv Ge_d |
Final Energy/Atom-7.2566 eV |
Corrected Energy-65.3093 eV
-65.3093 eV = -65.3093 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)