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-2.220 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.010 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. |
Density3.58 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCaO + ZnS |
Band Gap2.685 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 MauguinP63mc [186] |
HallP 6c 2c |
Point Group6mm |
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%)
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.000 | 86.6 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 0.006 | 197.9 |
BN (mp-984) | <1 0 0> | <1 0 0> | 0.009 | 174.1 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 0.010 | 197.9 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 0.011 | 197.9 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.014 | 37.1 |
TiO2 (mp-390) | <1 0 1> | <0 0 1> | 0.030 | 197.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 0.033 | 86.6 |
TiO2 (mp-2657) | <1 0 0> | <1 0 1> | 0.038 | 181.0 |
WS2 (mp-224) | <1 1 1> | <0 0 1> | 0.039 | 235.0 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.045 | 43.5 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.045 | 217.6 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.046 | 130.5 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 0.048 | 309.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.048 | 111.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.049 | 130.5 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.049 | 37.1 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.049 | 130.5 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 0.051 | 235.0 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 0.052 | 86.6 |
ZnO (mp-2133) | <1 1 0> | <1 0 0> | 0.052 | 304.6 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.055 | 217.6 |
LiAlO2 (mp-3427) | <1 0 0> | <1 1 1> | 0.055 | 229.1 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 0.058 | 217.6 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.061 | 130.5 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 0.066 | 316.7 |
Cu (mp-30) | <1 1 0> | <1 0 1> | 0.069 | 316.7 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 1> | 0.075 | 226.2 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 0.084 | 235.0 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 0.090 | 197.9 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 0.094 | 136.0 |
Al (mp-134) | <1 1 0> | <0 0 1> | 0.095 | 185.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 0.096 | 309.2 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 0.102 | 185.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.105 | 130.5 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 0.108 | 185.5 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 0.111 | 86.6 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 0.112 | 130.5 |
Te2W (mp-22693) | <0 0 1> | <1 1 1> | 0.114 | 152.8 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 0.118 | 185.5 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 0.119 | 197.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 0.120 | 185.5 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 0.122 | 185.5 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 0.124 | 98.9 |
CaF2 (mp-2741) | <1 1 1> | <0 0 1> | 0.133 | 160.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.136 | 130.5 |
ZrO2 (mp-2858) | <1 1 1> | <0 0 1> | 0.137 | 259.7 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 0.138 | 247.3 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 1> | 0.141 | 226.2 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 0.141 | 185.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
123 | 51 | 44 | 0 | 0 | 0 |
51 | 123 | 44 | 0 | 0 | 0 |
44 | 44 | 100 | 0 | 0 | 0 |
0 | 0 | 0 | 29 | 0 | 0 |
0 | 0 | 0 | 0 | 29 | 0 |
0 | 0 | 0 | 0 | 0 | 36 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
10.6 | -3.2 | -3.3 | 0 | 0 | 0 |
-3.2 | 10.6 | -3.3 | 0 | 0 | 0 |
-3.3 | -3.3 | 12.8 | 0 | 0 | 0 |
0 | 0 | 0 | 34.8 | 0 | 0 |
0 | 0 | 0 | 0 | 34.8 | 0 |
0 | 0 | 0 | 0 | 0 | 27.5 |
Shear Modulus GV33 GPa |
Bulk Modulus KV69 GPa |
Shear Modulus GR32 GPa |
Bulk Modulus KR68 GPa |
Shear Modulus GVRH32 GPa |
Bulk Modulus KVRH69 GPa |
Elastic Anisotropy0.09 |
Poisson's Ratio0.30 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.61364 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.61364 | 0.00000 | 0.00000 |
0.78581 | 0.78581 | -0.15740 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max1.12239 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
-0.00000 |
-1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
5.02 | 0.00 | 0.00 |
0.00 | 5.02 | 0.00 |
0.00 | 0.00 | 4.32 |
Dielectric Tensor εij (total) |
||
---|---|---|
11.47 | 0.00 | -0.00 |
0.00 | 11.47 | -0.00 |
-0.00 | -0.00 | 11.67 |
Polycrystalline dielectric constant
εpoly∞
4.79
|
Polycrystalline dielectric constant
εpoly
11.54
|
Refractive Index n2.19 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sn(HgSe2)2 (mp-10955) | 0.3768 | 0.000 | 3 |
Zn(InSe2)2 (mp-22607) | 0.3959 | 0.000 | 3 |
Hg2GeSe4 (mp-3167) | 0.3927 | 0.000 | 3 |
In2CuSe4 (mp-1078168) | 0.3760 | 0.053 | 3 |
Zn(InTe2)2 (mp-20832) | 0.3798 | 0.000 | 3 |
Li2Ga2GeS6 (mp-554782) | 0.7284 | 0.035 | 4 |
ZnAgPS4 (mp-558807) | 0.6108 | 0.000 | 4 |
CaFeSO (mp-1078415) | 0.1692 | 0.224 | 4 |
SrLi2CrN3 (mp-629430) | 0.7351 | 0.000 | 4 |
ZnCu4(SnSe4)2 (mvc-14983) | 0.6600 | 0.035 | 4 |
Ge3As4 (mp-569600) | 0.5478 | 0.041 | 2 |
GeAs (mp-9548) | 0.5893 | 0.002 | 2 |
As4C3 (mp-568505) | 0.4366 | 0.874 | 2 |
Si3As4 (mp-570744) | 0.4937 | 0.059 | 2 |
GeP (mp-1095275) | 0.5320 | 0.015 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Zn S O |
Final Energy/Atom-4.9643 eV |
Corrected Energy-42.0942 eV
Uncorrected energy = -39.7142 eV
Composition-based energy adjustment (-0.503 eV/atom x 2.0 atoms) = -1.0060 eV
Composition-based energy adjustment (-0.687 eV/atom x 2.0 atoms) = -1.3740 eV
Corrected energy = -42.0942 eV
|
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)