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 OrderingUnknown |
Formation Energy / Atom-0.528 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. |
Density4.94 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.537 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 MauguinR3m [160] |
HallR 3 2" |
Point Group3m |
Crystal Systemtrigonal |
sign indicates spin ↑ ↓
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] |
---|---|---|---|---|
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.000 | 58.1 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.000 | 58.1 |
C (mp-48) | <1 0 1> | <1 0 0> | 0.001 | 220.2 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.001 | 101.7 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 0.006 | 217.8 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.012 | 275.9 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.017 | 43.6 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 0.021 | 232.3 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 0.022 | 188.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 0.023 | 305.0 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 0.025 | 305.0 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 0.026 | 275.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 0.026 | 232.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 0.029 | 116.2 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 0.031 | 220.2 |
C (mp-66) | <1 0 0> | <0 0 1> | 0.032 | 101.7 |
Ge (mp-32) | <1 1 1> | <0 0 1> | 0.032 | 58.1 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 0> | 0.035 | 220.2 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 0.035 | 305.0 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 0.036 | 232.3 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 0> | 0.047 | 220.2 |
BN (mp-984) | <1 0 1> | <1 0 0> | 0.063 | 220.2 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 0.068 | 58.1 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 0.073 | 363.0 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.073 | 101.7 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.075 | 275.9 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 0.076 | 305.0 |
CdSe (mp-2691) | <1 1 0> | <0 0 1> | 0.086 | 217.8 |
SiC (mp-8062) | <1 1 0> | <0 0 1> | 0.087 | 217.8 |
WS2 (mp-224) | <1 1 0> | <0 0 1> | 0.087 | 232.3 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 0.088 | 232.3 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 0.088 | 232.3 |
C (mp-66) | <1 1 0> | <0 0 1> | 0.089 | 72.6 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 0.090 | 188.8 |
GaSb (mp-1156) | <1 1 0> | <0 0 1> | 0.092 | 217.8 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 0.093 | 217.8 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 0.093 | 217.8 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 0.095 | 305.0 |
ZnTe (mp-2176) | <1 1 0> | <0 0 1> | 0.096 | 217.8 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 0.096 | 58.1 |
Al (mp-134) | <1 1 0> | <0 0 1> | 0.098 | 116.2 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 0.098 | 232.3 |
Au (mp-81) | <1 1 1> | <0 0 1> | 0.099 | 275.9 |
TiO2 (mp-390) | <1 0 0> | <0 0 1> | 0.100 | 261.4 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 0.101 | 217.8 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 0.102 | 232.3 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 0.102 | 217.8 |
SiC (mp-11714) | <1 1 1> | <0 0 1> | 0.105 | 334.0 |
ZrO2 (mp-2858) | <1 1 -1> | <0 0 1> | 0.105 | 275.9 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 0.106 | 261.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
53 | 14 | 3 | 0 | 0 | 0 |
14 | 53 | 3 | -0 | -0 | 0 |
3 | 3 | 6 | 0 | -0 | 0 |
0 | -0 | 0 | 1 | 0 | -0 |
0 | -0 | -0 | 0 | 1 | 0 |
0 | 0 | 0 | -0 | 0 | 20 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
20.5 | -5.2 | -6.6 | -8.8 | 0 | 0 |
-5.2 | 20.5 | -6.6 | 8.8 | 0 | 0 |
-6.6 | -6.6 | 163.8 | 0 | 0 | 0 |
-8.8 | 8.8 | 0 | 956 | 0 | 0 |
0 | 0 | 0 | 0 | 956 | -17.6 |
0 | 0 | 0 | 0 | -17.6 | 51.3 |
Shear Modulus GV11 GPa |
Bulk Modulus KV17 GPa |
Shear Modulus GR2 GPa |
Bulk Modulus KR6 GPa |
Shear Modulus GVRH6 GPa |
Bulk Modulus KVRH11 GPa |
Elastic Anisotropy20.75 |
Poisson's Ratio0.26 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.01423 | 0.09359 |
0.09359 | -0.09359 | 0.00000 | -0.01423 | 0.00000 | 0.00000 |
-0.01023 | -0.01023 | 0.00977 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.09415 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
1.00000 |
0.14286 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
7.54 | -0.04 | -0.29 |
-0.04 | 7.59 | -0.17 |
-0.29 | -0.17 | 6.41 |
Dielectric Tensor εij (total) |
||
---|---|---|
10.93 | -0.14 | -0.99 |
-0.14 | 11.08 | -0.59 |
-0.99 | -0.59 | 7.02 |
Polycrystalline dielectric constant
εpoly∞
7.18
|
Polycrystalline dielectric constant
εpoly
9.68
|
Refractive Index n2.68 |
Potentially ferroelectric?False |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cu6Hg3(AsS3)4 (mp-6287) | 0.6917 | 0.001 | 4 |
ZnAgPS4 (mp-558807) | 0.6917 | 0.000 | 4 |
LiMnPO4 (mp-868343) | 0.6380 | 0.066 | 4 |
LiFePO4 (mp-761467) | 0.6494 | 0.063 | 4 |
LiCoPO4 (mp-761709) | 0.6856 | 0.066 | 4 |
GaSe (mp-11342) | 0.2104 | 0.000 | 2 |
GaTe (mp-10009) | 0.1775 | 0.004 | 2 |
InSe (mp-20485) | 0.0710 | 0.001 | 2 |
GaSe (mp-568263) | 0.1920 | 0.001 | 2 |
GaSe (mp-568128) | 0.1309 | 0.417 | 2 |
Cd(InSe2)2 (mp-568032) | 0.5712 | 0.005 | 3 |
GaGeTe (mp-8211) | 0.5147 | 0.006 | 3 |
In5AgTe8 (mp-569813) | 0.5546 | 0.000 | 3 |
Mn(InTe2)2 (mp-675577) | 0.5657 | 0.000 | 3 |
Tl2CdTe4 (mp-1025337) | 0.5312 | 0.087 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points60 |
U Values-- |
PseudopotentialsVASP PAW: Se In_d |
Final Energy/Atom-3.6337 eV |
Corrected Energy-14.5350 eV
-14.5350 eV = -14.5350 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)