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-0.102 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. |
Density4.63 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.671 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 MauguinI42d [122] |
HallI 4 2bw |
Point Group42m |
Crystal Systemtetragonal |
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] |
---|---|---|---|---|
Al2O3 (mp-1143) | <1 0 0> | <1 0 1> | 0.009 | 315.2 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 0.016 | 322.4 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.017 | 250.8 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 0.018 | 143.3 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 0.019 | 35.8 |
TiO2 (mp-2657) | <1 1 0> | <1 0 1> | 0.042 | 78.8 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 0.043 | 250.8 |
C (mp-66) | <1 0 0> | <0 0 1> | 0.044 | 322.4 |
BN (mp-984) | <0 0 1> | <1 0 0> | 0.045 | 280.7 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 0.046 | 280.7 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 0.047 | 35.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 0.062 | 286.6 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 0.062 | 71.6 |
GaSe (mp-1943) | <1 1 0> | <1 0 1> | 0.065 | 236.4 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 0.067 | 179.1 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 0.068 | 35.8 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 0.077 | 157.6 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.081 | 198.5 |
CdWO4 (mp-19387) | <1 0 0> | <1 0 1> | 0.087 | 157.6 |
C (mp-48) | <0 0 1> | <1 1 1> | 0.087 | 105.5 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 0.103 | 322.4 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.109 | 286.6 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 0.111 | 322.4 |
TiO2 (mp-2657) | <1 1 1> | <1 0 1> | 0.113 | 236.4 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 0.114 | 322.4 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.116 | 286.6 |
Bi2Se3 (mp-541837) | <1 0 0> | <0 0 1> | 0.124 | 250.8 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.131 | 99.2 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 0.131 | 179.1 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 0.137 | 99.2 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 0.138 | 71.6 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.153 | 358.2 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.154 | 358.2 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 0.155 | 286.6 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 0.158 | 179.1 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 0.159 | 140.4 |
Ni (mp-23) | <1 1 1> | <1 1 1> | 0.159 | 105.5 |
Ni (mp-23) | <1 0 0> | <1 0 1> | 0.161 | 236.4 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 0.181 | 179.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 0.192 | 322.4 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 1> | 0.196 | 236.4 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.198 | 99.2 |
Ga2O3 (mp-886) | <1 1 0> | <1 1 0> | 0.202 | 297.7 |
MgF2 (mp-1249) | <1 1 1> | <1 0 1> | 0.207 | 236.4 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.211 | 140.4 |
ZnO (mp-2133) | <1 1 1> | <0 0 1> | 0.212 | 286.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 0.217 | 143.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 0.217 | 322.4 |
CdWO4 (mp-19387) | <0 1 1> | <1 0 0> | 0.226 | 280.7 |
Mg (mp-153) | <1 1 0> | <1 0 1> | 0.230 | 315.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
82 | 44 | 45 | 0 | 0 | 0 |
44 | 82 | 45 | 0 | 0 | 0 |
45 | 45 | 81 | 0 | 0 | 0 |
0 | 0 | 0 | 39 | 0 | 0 |
0 | 0 | 0 | 0 | 39 | 0 |
0 | 0 | 0 | 0 | 0 | 38 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
19.7 | -6.8 | -7.1 | 0 | 0 | 0 |
-6.8 | 19.7 | -7.1 | 0 | 0 | 0 |
-7.1 | -7.1 | 20.2 | 0 | 0 | 0 |
0 | 0 | 0 | 25.7 | 0 | 0 |
0 | 0 | 0 | 0 | 25.7 | 0 |
0 | 0 | 0 | 0 | 0 | 26.2 |
Shear Modulus GV31 GPa |
Bulk Modulus KV57 GPa |
Shear Modulus GR27 GPa |
Bulk Modulus KR57 GPa |
Shear Modulus GVRH29 GPa |
Bulk Modulus KVRH57 GPa |
Elastic Anisotropy0.67 |
Poisson's Ratio0.28 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.01743 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.01743 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.07753 |
Piezoelectric Modulus ‖eij‖max0.07753 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
0.00000 |
1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
12.87 | 0.00 | 0.00 |
0.00 | 12.87 | 0.00 |
0.00 | 0.00 | 13.36 |
Dielectric Tensor εij (total) |
||
---|---|---|
15.95 | 0.00 | 0.00 |
0.00 | 15.95 | 0.00 |
0.00 | 0.00 | 16.31 |
Polycrystalline dielectric constant
εpoly∞
13.04
|
Polycrystalline dielectric constant
εpoly
16.07
|
Refractive Index n3.61 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiInSe2 (mp-20187) | 0.0172 | 0.000 | 3 |
FeCuS2 (mp-3497) | 0.0196 | 0.175 | 3 |
LiInTe2 (mp-20782) | 0.0112 | 0.000 | 3 |
InAgTe2 (mp-22386) | 0.0171 | 0.000 | 3 |
AlCuS2 (mp-4979) | 0.0180 | 0.000 | 3 |
FeCu2GeS4 (mp-917359) | 0.0425 | 0.185 | 4 |
CoCu2GeS4 (mp-6498) | 0.0426 | 0.055 | 4 |
CoCu2GeS4 (mp-560428) | 0.0413 | 0.055 | 4 |
FeCu2GeS4 (mp-22053) | 0.0449 | 0.185 | 4 |
ZnCu2GeTe4 (mp-1078420) | 0.0438 | 0.005 | 4 |
Si7Ge (mp-1094056) | 0.0445 | 0.006 | 2 |
CuS (mp-760381) | 0.0626 | 0.013 | 2 |
LiN (mp-1059612) | 0.0591 | 1.430 | 2 |
CoO (mp-715460) | 0.0617 | 0.000 | 2 |
BC7 (mp-1095030) | 0.0561 | 0.276 | 2 |
Si (mp-149) | 0.0651 | 0.000 | 1 |
Sn (mp-117) | 0.0651 | 0.000 | 1 |
C (mp-66) | 0.0651 | 0.136 | 1 |
Ge (mp-32) | 0.0651 | 0.000 | 1 |
Se (mp-12771) | 0.0651 | 0.514 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cd Sn_d P |
Final Energy/Atom-4.0331 eV |
Corrected Energy-32.2644 eV
Uncorrected energy = -32.2644 eV
Corrected energy = -32.2644 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)