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-0.359 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. |
Density13.03 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 |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 256.1 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 154.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 193.7 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 153.7 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 301.6 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 134.1 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 335.1 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 271.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 193.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 271.1 |
InAs (mp-20305) | <1 1 0> | <1 1 1> | 209.4 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 193.7 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 335.1 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 268.1 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 167.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 232.4 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 134.1 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 193.7 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 271.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 116.2 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 301.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 154.9 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 268.1 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 271.1 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 193.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 193.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 116.2 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 167.6 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 335.1 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 116.2 |
Mg (mp-153) | <1 0 1> | <1 0 1> | 153.7 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 301.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 271.1 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 193.7 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 116.2 |
PbS (mp-21276) | <1 1 0> | <1 1 1> | 209.4 |
GaP (mp-2490) | <1 1 0> | <1 0 1> | 256.1 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 154.9 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 134.1 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 301.6 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 232.2 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 271.1 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 271.1 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 193.7 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 268.1 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 193.7 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 116.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 116.2 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 193.7 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 268.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
79 | 47 | 42 | 0 | 0 | 0 |
47 | 79 | 42 | 0 | 0 | 0 |
42 | 42 | 100 | 0 | 0 | 0 |
0 | 0 | 0 | 20 | 0 | 0 |
0 | 0 | 0 | 0 | 20 | 0 |
0 | 0 | 0 | 0 | 0 | 16 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
20.9 | -10 | -4.5 | 0 | 0 | 0 |
-10 | 20.9 | -4.5 | 0 | 0 | 0 |
-4.5 | -4.5 | 13.7 | 0 | 0 | 0 |
0 | 0 | 0 | 49.9 | 0 | 0 |
0 | 0 | 0 | 0 | 49.9 | 0 |
0 | 0 | 0 | 0 | 0 | 61.7 |
Shear Modulus GV20 GPa |
Bulk Modulus KV58 GPa |
Shear Modulus GR19 GPa |
Bulk Modulus KR57 GPa |
Shear Modulus GVRH19 GPa |
Bulk Modulus KVRH57 GPa |
Elastic Anisotropy0.18 |
Poisson's Ratio0.35 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.4140 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.2501 | 0.065 | 4 |
CrFeCoNi (mp-1096923) | 0.4459 | 0.193 | 4 |
TmHg3 (mp-865327) | 0.0137 | 0.000 | 2 |
ErHg3 (mp-866102) | 0.0418 | 0.000 | 2 |
MgCd (mp-1038829) | 0.0274 | 0.042 | 2 |
YHg3 (mp-30726) | 0.0075 | 0.000 | 2 |
HoHg3 (mp-865259) | 0.0208 | 0.000 | 2 |
Er (mp-99) | 0.1446 | 0.007 | 1 |
Dy (mp-88) | 0.1555 | 0.018 | 1 |
Y (mp-112) | 0.1555 | 0.004 | 1 |
Ho (mp-144) | 0.1445 | 0.010 | 1 |
Tm (mp-143) | 0.1511 | 0.004 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tb_3 Hg |
Final Energy/Atom-1.7458 eV |
Corrected Energy-13.9661 eV
-13.9661 eV = -13.9661 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)