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-0.873 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. |
Density3.71 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.807 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 MauguinP62m [189] |
HallP 6 2 |
Point Group6m2 |
Crystal Systemhexagonal |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 126.2 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 215.8 |
LaAlO3 (mp-2920) | <1 1 1> | <1 1 0> | 126.2 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 126.2 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 182.1 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 126.2 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 53.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 327.8 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 327.8 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 189.3 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 291.4 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 215.8 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 252.4 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 249.0 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 260.3 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 327.8 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 315.5 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 315.5 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 126.2 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 291.4 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 215.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 218.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 130.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 182.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 182.1 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 189.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 161.8 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 182.1 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 53.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 161.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 182.1 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 218.6 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 255.0 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 252.4 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 182.1 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 291.4 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 260.3 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 327.8 |
TePb (mp-19717) | <1 0 0> | <1 1 0> | 126.2 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 291.4 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 215.8 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 315.5 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 325.4 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 291.4 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 291.4 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 255.0 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 215.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 218.6 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 161.8 |
BN (mp-984) | <0 0 1> | <1 1 0> | 315.5 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
-0.14906 | 0.14906 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.14906 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.21080 C/m2 |
Crystallographic Direction vmax |
---|
-1.00000 |
-0.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
8.91 | 0.00 | 0.00 |
0.00 | 8.91 | 0.00 |
0.00 | 0.00 | 9.40 |
Dielectric Tensor εij (total) |
||
---|---|---|
18.74 | 0.00 | 0.00 |
0.00 | 18.74 | 0.00 |
0.00 | 0.00 | 20.52 |
Polycrystalline dielectric constant
εpoly∞
9.07
|
Polycrystalline dielectric constant
εpoly
19.33
|
Refractive Index n3.01 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
BaNaP (mp-9732) | 0.0635 | 0.000 | 3 |
BaNaBi (mp-31235) | 0.0898 | 0.000 | 3 |
NaSrP (mp-13275) | 0.0173 | 0.000 | 3 |
DyMnGa (mp-1080064) | 0.0921 | 0.147 | 3 |
LuAlAu (mp-1087480) | 0.0958 | 0.000 | 3 |
Yb3In3Ge2Au (mp-981207) | 0.2777 | 0.000 | 4 |
LiYb2InGe2 (mp-977355) | 0.4808 | 0.000 | 4 |
Sr2LiInGe2 (mp-571617) | 0.5375 | 0.000 | 4 |
LiCa2InGe2 (mp-570850) | 0.4864 | 0.000 | 4 |
U3Al3NiRu2 (mp-1080528) | 0.2053 | 0.088 | 4 |
Fe2P (mp-778) | 0.2488 | 0.000 | 2 |
BaI2 (mp-568536) | 0.2902 | 0.006 | 2 |
BaCl2 (mp-567680) | 0.2602 | 0.030 | 2 |
Ni2P (mp-21167) | 0.3800 | 0.000 | 2 |
Co2As (mp-1079254) | 0.3254 | 0.071 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Sr_sv As |
Final Energy/Atom-3.4269 eV |
Corrected Energy-30.8423 eV
-30.8423 eV = -30.8423 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)