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-1.543 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. |
Density2.68 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZnCl2 |
Band Gap0.041 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 MauguinPna21 [33] |
HallP 2c 2n |
Point Groupmm2 |
Crystal Systemorthorhombic |
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] |
---|---|---|---|---|
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 0.000 | 209.0 |
TiO2 (mp-390) | <1 0 1> | <0 1 1> | 0.001 | 198.9 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 0.003 | 212.9 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 0.003 | 292.7 |
YAlO3 (mp-3792) | <1 0 1> | <1 1 0> | 0.004 | 148.1 |
LiAlO2 (mp-3427) | <1 0 0> | <0 1 1> | 0.004 | 66.3 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 0.005 | 159.7 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.005 | 125.4 |
GdScO3 (mp-5690) | <0 1 0> | <1 1 0> | 0.006 | 222.1 |
ZrO2 (mp-2858) | <0 0 1> | <0 1 1> | 0.006 | 331.5 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 0.006 | 66.3 |
C (mp-66) | <1 1 1> | <0 0 1> | 0.006 | 334.5 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.007 | 266.2 |
Mg (mp-153) | <1 0 0> | <0 1 1> | 0.007 | 66.3 |
TeO2 (mp-2125) | <1 1 0> | <1 1 0> | 0.007 | 296.2 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.007 | 209.0 |
ZrO2 (mp-2858) | <0 1 0> | <0 1 0> | 0.007 | 308.8 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 0> | 0.008 | 212.9 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.008 | 334.5 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 0.008 | 203.1 |
Mg (mp-153) | <1 1 0> | <1 0 1> | 0.008 | 203.1 |
NaCl (mp-22862) | <1 1 0> | <1 0 0> | 0.013 | 319.4 |
LiAlO2 (mp-3427) | <1 1 0> | <0 1 1> | 0.013 | 331.5 |
TiO2 (mp-2657) | <1 1 0> | <1 0 1> | 0.013 | 135.4 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 0.013 | 222.1 |
Al2O3 (mp-1143) | <1 0 0> | <1 0 0> | 0.014 | 319.4 |
Cu (mp-30) | <1 1 1> | <1 1 0> | 0.014 | 296.2 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 0.014 | 212.9 |
TbScO3 (mp-31119) | <0 1 0> | <1 1 0> | 0.015 | 222.1 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.016 | 209.0 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.016 | 209.0 |
BN (mp-984) | <1 0 0> | <0 0 1> | 0.016 | 250.8 |
ZnO (mp-2133) | <0 0 1> | <1 0 0> | 0.017 | 266.2 |
LiGaO2 (mp-5854) | <1 0 1> | <1 1 0> | 0.018 | 222.1 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.019 | 266.2 |
GdScO3 (mp-5690) | <1 1 0> | <0 1 0> | 0.021 | 257.3 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 0.022 | 198.9 |
Al (mp-134) | <1 1 1> | <0 1 0> | 0.022 | 257.3 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 0.022 | 209.0 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 0> | 0.022 | 222.1 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 0.022 | 331.5 |
C (mp-48) | <1 0 1> | <0 1 1> | 0.022 | 198.9 |
WSe2 (mp-1821) | <1 0 1> | <1 0 1> | 0.023 | 203.1 |
MoSe2 (mp-1634) | <0 0 1> | <0 1 0> | 0.023 | 257.3 |
WSe2 (mp-1821) | <0 0 1> | <0 1 0> | 0.024 | 257.3 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 1> | 0.024 | 203.1 |
NaCl (mp-22862) | <1 0 0> | <0 1 0> | 0.025 | 257.3 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | 0.025 | 319.4 |
LiAlO2 (mp-3427) | <0 0 1> | <0 1 1> | 0.025 | 331.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 0.026 | 222.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
19 | 6 | 2 | 0 | 0 | 0 |
6 | 9 | 3 | 0 | 0 | 0 |
2 | 3 | 18 | 0 | 0 | 0 |
0 | 0 | 0 | 7 | 0 | 0 |
0 | 0 | 0 | 0 | 4 | 0 |
0 | 0 | 0 | 0 | 0 | 7 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
68.2 | -46 | -0.4 | 0 | 0 | 0 |
-46 | 147.3 | -20.8 | 0 | 0 | 0 |
-0.4 | -20.8 | 59.2 | 0 | 0 | 0 |
0 | 0 | 0 | 138.6 | 0 | 0 |
0 | 0 | 0 | 0 | 283.5 | 0 |
0 | 0 | 0 | 0 | 0 | 140.5 |
Shear Modulus GV6 GPa |
Bulk Modulus KV8 GPa |
Shear Modulus GR5 GPa |
Bulk Modulus KR7 GPa |
Shear Modulus GVRH5 GPa |
Bulk Modulus KVRH7 GPa |
Elastic Anisotropy1.05 |
Poisson's Ratio0.21 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.04161 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.04881 | 0.00000 | 0.00000 |
-0.05054 | 0.06959 | -0.10249 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.13380 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
0.00000 |
1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.85 | 0.00 | 0.00 |
0.00 | 2.76 | 0.00 |
0.00 | 0.00 | 2.84 |
Dielectric Tensor εij (total) |
||
---|---|---|
5.75 | 0.00 | 0.00 |
0.00 | 4.34 | 0.00 |
0.00 | 0.00 | 5.42 |
Polycrystalline dielectric constant
εpoly∞
2.81
|
Polycrystalline dielectric constant
εpoly
5.17
|
Refractive Index n1.68 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiFeF4 (mp-777020) | 0.6393 | 0.095 | 3 |
GaCuI4 (mp-29403) | 0.2698 | 0.000 | 3 |
AlCuCl4 (mp-28020) | 0.2762 | 0.000 | 3 |
BAsO4 (mp-3277) | 0.6186 | 0.000 | 3 |
GaCuCl4 (mp-29362) | 0.2482 | 0.000 | 3 |
ZnCl2 (mp-571540) | 0.2366 | 0.003 | 2 |
SbS2 (mvc-7049) | 0.2357 | 0.232 | 2 |
MoS2 (mvc-7052) | 0.2337 | 0.648 | 2 |
CoS2 (mvc-7057) | 0.2329 | 0.317 | 2 |
CrS2 (mvc-7055) | 0.2381 | 0.188 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zn Cl |
Final Energy/Atom-2.7989 eV |
Corrected Energy-33.5872 eV
-33.5872 eV = -33.5872 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)