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-0.591 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. |
Density4.39 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.257 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 MauguinP6m2 [187] |
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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.000 | 88.4 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 0.000 | 240.0 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.000 | 12.6 |
GaSe (mp-1943) | <1 1 1> | <1 1 1> | 0.001 | 118.4 |
GaSe (mp-1943) | <1 0 1> | <1 0 1> | 0.001 | 69.1 |
GaSe (mp-1943) | <1 1 0> | <1 1 0> | 0.001 | 117.8 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 0.001 | 68.0 |
C (mp-66) | <1 1 1> | <0 0 1> | 0.001 | 88.4 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.001 | 164.2 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 0.004 | 202.1 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.006 | 113.7 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 0> | 0.008 | 271.9 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 0.013 | 202.1 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 0.015 | 271.9 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.021 | 164.2 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 0.024 | 202.1 |
ZrO2 (mp-2858) | <0 1 1> | <1 0 0> | 0.025 | 271.9 |
Cu (mp-30) | <1 1 0> | <1 0 0> | 0.027 | 271.9 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 0.028 | 315.8 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.028 | 113.7 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.029 | 113.7 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 0.029 | 265.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 0.031 | 265.3 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 0.034 | 101.0 |
C (mp-66) | <1 1 0> | <1 0 0> | 0.035 | 271.9 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 0.035 | 303.1 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.039 | 271.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 0.039 | 303.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 0.040 | 265.3 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.041 | 37.9 |
CaCO3 (mp-3953) | <1 0 1> | <1 0 0> | 0.041 | 271.9 |
Mg (mp-153) | <1 0 1> | <1 0 1> | 0.041 | 276.6 |
ZnO (mp-2133) | <1 1 1> | <1 0 1> | 0.042 | 276.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 0.043 | 265.3 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 0.044 | 240.0 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 0.049 | 88.4 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.052 | 37.9 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.059 | 37.9 |
BN (mp-984) | <1 0 0> | <1 0 0> | 0.060 | 136.0 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.060 | 37.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 0.069 | 88.4 |
WS2 (mp-224) | <1 1 1> | <0 0 1> | 0.073 | 240.0 |
ZrO2 (mp-2858) | <1 1 -1> | <1 0 1> | 0.079 | 138.3 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 0.080 | 271.9 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 0.080 | 138.9 |
BN (mp-984) | <1 0 1> | <0 0 1> | 0.083 | 138.9 |
C (mp-48) | <1 1 0> | <0 0 1> | 0.085 | 265.3 |
C (mp-48) | <1 0 1> | <0 0 1> | 0.086 | 240.0 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 0.095 | 202.1 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 0.115 | 189.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
78 | 18 | 2 | 0 | 0 | 0 |
18 | 78 | 2 | 0 | 0 | 0 |
2 | 2 | 5 | 0 | 0 | 0 |
0 | 0 | 0 | 1 | 0 | 0 |
0 | 0 | 0 | 0 | 1 | 0 |
0 | 0 | 0 | 0 | 0 | 30 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
13.6 | -3.1 | -4 | 0 | 0 | 0 |
-3.1 | 13.6 | -4 | 0 | 0 | 0 |
-4 | -4 | 197.9 | 0 | 0 | 0 |
0 | 0 | 0 | 1101.9 | 0 | 0 |
0 | 0 | 0 | 0 | 1101.9 | 0 |
0 | 0 | 0 | 0 | 0 | 33.4 |
Shear Modulus GV16 GPa |
Bulk Modulus KV23 GPa |
Shear Modulus GR2 GPa |
Bulk Modulus KR5 GPa |
Shear Modulus GVRH9 GPa |
Bulk Modulus KVRH14 GPa |
Elastic Anisotropy38.57 |
Poisson's Ratio0.24 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.19826 |
-0.19826 | 0.19825 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.28037 C/m2 |
Crystallographic Direction vmax |
---|
-0.00000 |
1.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
7.55 | -0.00 | 0.00 |
-0.00 | 7.55 | 0.00 |
0.00 | 0.00 | 4.39 |
Dielectric Tensor εij (total) |
||
---|---|---|
10.70 | -0.00 | 0.00 |
-0.00 | 10.70 | 0.00 |
0.00 | 0.00 | 4.58 |
Polycrystalline dielectric constant
εpoly∞
6.49
|
Polycrystalline dielectric constant
εpoly
8.66
|
Refractive Index n2.55 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
GaGeTe (mp-8211) | 0.5437 | 0.008 | 3 |
Zn(InSe2)2 (mp-34169) | 0.7003 | 0.001 | 3 |
Ga4GeS4 (mp-531297) | 0.6609 | 0.030 | 3 |
In4SnS4 (mp-646878) | 0.6467 | 0.000 | 3 |
In4GeS4 (mp-556528) | 0.6836 | 0.000 | 3 |
LiFeSiO4 (mp-762837) | 0.7351 | 0.048 | 4 |
LiVSiO4 (mp-767059) | 0.7281 | 0.084 | 4 |
LiCoSiO4 (mp-763516) | 0.7357 | 0.072 | 4 |
LiAlVO4 (mp-770103) | 0.7228 | 0.085 | 4 |
LiCoSiO4 (mp-762904) | 0.7251 | 0.264 | 4 |
GaSe (mp-568263) | 0.0335 | 0.000 | 2 |
GaS (mp-556742) | 0.1324 | 0.000 | 2 |
GaTe (mp-10009) | 0.1145 | 0.000 | 2 |
GaSe (mp-1943) | 0.0142 | 0.000 | 2 |
GaSe (mp-11342) | 0.0104 | 0.002 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ga_d Se |
Final Energy/Atom-3.8532 eV |
Corrected Energy-30.8254 eV
-30.8254 eV = -30.8254 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)