Final Magnetic Moment0.002 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-0.685 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. |
Density7.24 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 |
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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <1 0 1> | 119.5 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 187.3 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 262.9 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 204.1 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 313.9 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 204.1 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 119.5 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 167.3 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 119.5 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 62.4 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 156.0 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 162.2 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 235.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 119.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 262.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 262.9 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 174.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 109.9 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 139.7 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 235.4 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 144.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 162.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 162.2 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 62.4 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 215.1 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 167.3 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 312.1 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 144.1 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 204.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 218.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 215.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 306.3 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 36.0 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 62.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 162.2 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 313.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 144.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 310.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 109.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 15.7 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 90.1 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 167.3 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 156.0 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 266.8 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 144.1 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 109.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 262.9 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 288.3 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 235.4 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 93.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
160 | 43 | 33 | 0 | 0 | 0 |
43 | 160 | 33 | 0 | 0 | 0 |
33 | 33 | 101 | 0 | 0 | 0 |
0 | 0 | 0 | 56 | 0 | 0 |
0 | 0 | 0 | 0 | 56 | 0 |
0 | 0 | 0 | 0 | 0 | 58 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7 | -1.5 | -1.8 | 0 | 0 | 0 |
-1.5 | 7 | -1.8 | 0 | 0 | 0 |
-1.8 | -1.8 | 11.1 | 0 | 0 | 0 |
0 | 0 | 0 | 17.8 | 0 | 0 |
0 | 0 | 0 | 0 | 17.8 | 0 |
0 | 0 | 0 | 0 | 0 | 17.1 |
Shear Modulus GV55 GPa |
Bulk Modulus KV71 GPa |
Shear Modulus GR54 GPa |
Bulk Modulus KR67 GPa |
Shear Modulus GVRH54 GPa |
Bulk Modulus KVRH69 GPa |
Elastic Anisotropy0.17 |
Poisson's Ratio0.19 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
BaAgP (mp-9899) | 0.0134 | 0.000 | 3 |
YbCuSi (mp-8124) | 0.0162 | 0.010 | 3 |
CeHSe (mp-24011) | 0.0162 | 0.000 | 3 |
SrLiP (mp-10614) | 0.0088 | 0.075 | 3 |
BaAsAu (mp-1077361) | 0.0087 | 0.000 | 3 |
MnB2 (mp-1000769) | 0.0196 | 0.093 | 2 |
MnB2 (mp-585) | 0.0255 | 0.093 | 2 |
ThGa2 (mp-11419) | 0.0088 | 0.000 | 2 |
GdGa2 (mp-19773) | 0.0233 | 0.000 | 2 |
CeGa2 (mp-912227) | 0.0086 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sm_3 Ga_d |
Final Energy/Atom-4.2763 eV |
Corrected Energy-12.8288 eV
-12.8288 eV = -12.8288 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)