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-0.592 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.001 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. |
Density5.09 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZn(InSe2)2 |
Band Gap1.326 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 MauguinI42m [121] |
HallI 4 2 |
Point Group42m |
Crystal Systemtetragonal |
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] |
---|---|---|---|---|
Ag (mp-124) | <1 0 0> | <0 0 1> | 0.000 | 34.6 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 0.000 | 172.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 0.001 | 276.7 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 0.001 | 172.9 |
Al (mp-134) | <1 0 0> | <0 0 1> | 0.002 | 276.7 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 0.002 | 172.9 |
SrTiO3 (mp-4651) | <1 1 0> | <0 0 1> | 0.003 | 311.3 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 0.004 | 311.3 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 0.010 | 311.3 |
Au (mp-81) | <1 0 0> | <0 0 1> | 0.011 | 34.6 |
Au (mp-81) | <1 1 0> | <0 0 1> | 0.013 | 172.9 |
Au (mp-81) | <1 1 1> | <0 0 1> | 0.014 | 242.1 |
CsI (mp-614603) | <1 0 0> | <0 0 1> | 0.018 | 311.3 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 0.019 | 311.3 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 0.021 | 207.5 |
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 0.021 | 276.7 |
CaF2 (mp-2741) | <1 0 0> | <0 0 1> | 0.031 | 276.7 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 0.034 | 242.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.034 | 242.1 |
CdWO4 (mp-19387) | <1 1 0> | <1 1 1> | 0.034 | 203.7 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 0.037 | 172.9 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.040 | 311.3 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 0.042 | 345.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 0.045 | 207.5 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 0.056 | 276.7 |
BN (mp-984) | <1 1 0> | <1 0 1> | 0.060 | 304.2 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.060 | 191.6 |
C (mp-48) | <1 1 0> | <1 0 1> | 0.060 | 304.2 |
SiC (mp-11714) | <1 0 1> | <1 0 1> | 0.063 | 228.1 |
ZrO2 (mp-2858) | <0 1 1> | <1 0 0> | 0.063 | 270.9 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 0.064 | 311.3 |
LaF3 (mp-905) | <1 0 0> | <1 0 0> | 0.069 | 270.9 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 0.073 | 276.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.074 | 242.1 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 0.075 | 311.3 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.075 | 345.8 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 0.075 | 276.7 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.076 | 135.5 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 0.081 | 172.9 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 0.083 | 276.7 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 0.084 | 172.9 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 0.085 | 311.3 |
Mg (mp-153) | <1 0 0> | <1 1 0> | 0.089 | 287.3 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 0.094 | 172.9 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 0.094 | 311.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 0.096 | 311.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 0.096 | 311.3 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 0.112 | 172.9 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 0.115 | 69.2 |
MoSe2 (mp-1634) | <1 1 0> | <1 0 0> | 0.117 | 270.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
43 | 23 | 22 | 0 | 0 | 0 |
23 | 43 | 22 | 0 | 0 | 0 |
22 | 22 | 46 | 0 | 0 | 0 |
0 | 0 | 0 | 23 | 0 | 0 |
0 | 0 | 0 | 0 | 23 | 0 |
0 | 0 | 0 | 0 | 0 | 26 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
36.8 | -14.3 | -10.9 | 0 | 0 | 0 |
-14.3 | 36.8 | -10.9 | 0 | 0 | 0 |
-10.9 | -10.9 | 32.6 | 0 | 0 | 0 |
0 | 0 | 0 | 43.4 | 0 | 0 |
0 | 0 | 0 | 0 | 43.4 | 0 |
0 | 0 | 0 | 0 | 0 | 38.2 |
Shear Modulus GV19 GPa |
Bulk Modulus KV30 GPa |
Shear Modulus GR16 GPa |
Bulk Modulus KR30 GPa |
Shear Modulus GVRH17 GPa |
Bulk Modulus KVRH30 GPa |
Elastic Anisotropy0.89 |
Poisson's Ratio0.26 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | -0.14036 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.14036 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.15907 |
Piezoelectric Modulus ‖eij‖max0.15907 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
0.00000 |
1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
7.74 | 0.00 | 0.00 |
0.00 | 7.74 | 0.00 |
0.00 | 0.00 | 7.60 |
Dielectric Tensor εij (total) |
||
---|---|---|
11.64 | 0.00 | 0.00 |
0.00 | 11.64 | 0.00 |
0.00 | 0.00 | 11.22 |
Polycrystalline dielectric constant
εpoly∞
7.69
|
Polycrystalline dielectric constant
εpoly
11.50
|
Refractive Index n2.77 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Al2HgTe4 (mp-7910) | 0.1732 | 0.000 | 3 |
Mn(InTe2)2 (mp-675577) | 0.1142 | 0.004 | 3 |
Al2CdTe4 (mp-7909) | 0.1780 | 0.000 | 3 |
Ga2HgTe4 (mp-16337) | 0.1491 | 0.000 | 3 |
Cd(GaTe2)2 (mp-13949) | 0.1489 | 0.000 | 3 |
CaZnSO (mp-7204) | 0.4348 | 0.010 | 4 |
ZnAgPS4 (mp-558807) | 0.4328 | 0.000 | 4 |
LiZnPS4 (mp-11175) | 0.6102 | 0.000 | 4 |
CaFeSO (mp-1078415) | 0.5156 | 1.031 | 4 |
ZnCu4(SnSe4)2 (mvc-14983) | 0.5812 | 0.036 | 4 |
SiAs2 (mp-978553) | 0.4891 | 0.000 | 2 |
GaTe (mp-542812) | 0.4867 | 0.003 | 2 |
C3N4 (mp-571653) | 0.4603 | 0.484 | 2 |
As4C3 (mp-568505) | 0.2994 | 0.872 | 2 |
Si3As4 (mp-570744) | 0.4416 | 0.059 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zn In_d Se |
Final Energy/Atom-3.5559 eV |
Corrected Energy-24.8916 eV
-24.8916 eV = -24.8916 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)