Final Magnetic Moment0.001 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-0.610 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. |
Density8.21 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 MauguinP6/mmm [191] |
Hall-P 6 2 |
Point Group6/mmm |
Crystal Systemhexagonal |
Topological ClassificationSM*
|
SubclassificationES†
|
Crossing TypeLine
|
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.
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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 61.0 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 160.3 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 153.6 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 198.4 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 106.8 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 236.5 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 236.5 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 136.6 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 170.7 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 160.3 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 160.3 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 114.5 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 251.9 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 320.5 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 228.9 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 198.4 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 266.1 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 114.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 61.0 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 153.6 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 256.1 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 290.2 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 152.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 198.4 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 160.3 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 290.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 320.5 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 228.9 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 290.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 136.6 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 320.5 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 153.6 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 198.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 221.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 136.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 324.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 274.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 118.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 106.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 15.3 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 207.0 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 236.5 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 136.6 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 170.7 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 17.1 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 118.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 198.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 68.3 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 228.9 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 85.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
165 | 50 | 42 | 0 | 0 | 0 |
50 | 165 | 42 | 0 | 0 | 0 |
42 | 42 | 85 | 0 | 0 | 0 |
0 | 0 | 0 | 52 | 0 | 0 |
0 | 0 | 0 | 0 | 52 | 0 |
0 | 0 | 0 | 0 | 0 | 57 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7.2 | -1.5 | -2.9 | 0 | 0 | 0 |
-1.5 | 7.2 | -2.9 | 0 | 0 | 0 |
-2.9 | -2.9 | 14.6 | 0 | 0 | 0 |
0 | 0 | 0 | 19.1 | 0 | 0 |
0 | 0 | 0 | 0 | 19.1 | 0 |
0 | 0 | 0 | 0 | 0 | 17.4 |
Shear Modulus GV51 GPa |
Bulk Modulus KV76 GPa |
Shear Modulus GR48 GPa |
Bulk Modulus KR68 GPa |
Shear Modulus GVRH50 GPa |
Bulk Modulus KVRH72 GPa |
Elastic Anisotropy0.43 |
Poisson's Ratio0.22 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZrBeSi (mp-10200) | 0.0001 | 0.000 | 3 |
CeNiAs (mp-1061766) | 0.0087 | 0.000 | 3 |
CaZnSi (mp-16266) | 0.0074 | 0.000 | 3 |
BaSnHg (mp-11819) | 0.0004 | 0.000 | 3 |
BaLiP (mp-13277) | 0.0121 | 0.000 | 3 |
YSi2 (mp-2568) | 0.0157 | 0.042 | 2 |
CeGa2 (mp-2209) | 0.0347 | 0.000 | 2 |
HoGa2 (mp-1256) | 0.0118 | 0.000 | 2 |
TbSi2 (mp-1535) | 0.0050 | 0.022 | 2 |
DyGa2 (mp-20064) | 0.0146 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Er_3 Ga_d |
Final Energy/Atom-4.1511 eV |
Corrected Energy-12.4534 eV
-12.4534 eV = -12.4534 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)