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-0.339 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. |
Density5.13 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.687 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%)
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
C (mp-66) | <1 0 0> | <0 0 1> | 0.004 | 333.2 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.006 | 294.3 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.008 | 147.2 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.011 | 208.1 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.012 | 104.1 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.018 | 294.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.025 | 147.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.031 | 208.1 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 0.040 | 294.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.040 | 294.3 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.049 | 294.3 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 0.052 | 294.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 0.055 | 185.1 |
C (mp-48) | <1 1 0> | <0 0 1> | 0.058 | 333.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.067 | 294.3 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 0.068 | 185.1 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 0.068 | 104.1 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 0.095 | 104.1 |
BaTiO3 (mp-5986) | <1 0 1> | <1 1 0> | 0.102 | 208.1 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.109 | 259.2 |
Ga2O3 (mp-886) | <1 0 1> | <0 0 1> | 0.119 | 185.1 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.126 | 294.3 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 0.126 | 185.1 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 0.128 | 147.2 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 0.133 | 259.2 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.134 | 104.1 |
Si (mp-149) | <1 0 0> | <1 0 0> | 0.135 | 147.2 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 0.137 | 74.0 |
BN (mp-984) | <1 0 0> | <1 0 0> | 0.150 | 294.3 |
YAlO3 (mp-3792) | <1 1 1> | <1 0 1> | 0.152 | 247.1 |
SiC (mp-11714) | <1 0 1> | <0 0 1> | 0.153 | 259.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 0.162 | 333.2 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 0.172 | 185.1 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 0.173 | 185.1 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 0.175 | 333.2 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 0.179 | 220.7 |
ZnO (mp-2133) | <1 0 1> | <0 0 1> | 0.181 | 222.1 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 0.187 | 208.1 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.200 | 147.2 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.206 | 208.1 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.212 | 333.2 |
CaCO3 (mp-3953) | <0 0 1> | <1 1 1> | 0.215 | 110.4 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 0.216 | 259.2 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.217 | 296.2 |
MgF2 (mp-1249) | <1 1 0> | <1 0 1> | 0.218 | 82.4 |
C (mp-66) | <1 1 1> | <1 1 1> | 0.219 | 110.4 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 0.226 | 37.0 |
ZnO (mp-2133) | <1 1 0> | <0 0 1> | 0.228 | 333.2 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 0.236 | 74.0 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 0.237 | 104.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
73 | 41 | 41 | 0 | 0 | 0 |
41 | 73 | 41 | 0 | 0 | 0 |
41 | 41 | 72 | 0 | 0 | 0 |
0 | 0 | 0 | 33 | 0 | 0 |
0 | 0 | 0 | 0 | 33 | 0 |
0 | 0 | 0 | 0 | 0 | 32 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
23.1 | -8.3 | -8.5 | 0 | 0 | 0 |
-8.3 | 23.1 | -8.5 | 0 | 0 | 0 |
-8.5 | -8.5 | 23.5 | 0 | 0 | 0 |
0 | 0 | 0 | 30.6 | 0 | 0 |
0 | 0 | 0 | 0 | 30.6 | 0 |
0 | 0 | 0 | 0 | 0 | 31.1 |
Shear Modulus GV26 GPa |
Bulk Modulus KV52 GPa |
Shear Modulus GR23 GPa |
Bulk Modulus KR52 GPa |
Shear Modulus GVRH24 GPa |
Bulk Modulus KVRH52 GPa |
Elastic Anisotropy0.66 |
Poisson's Ratio0.30 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.04033 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.04033 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.01901 |
Piezoelectric Modulus ‖eij‖max0.04033 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
1.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
9.96 | 0.00 | 0.00 |
0.00 | 9.96 | 0.00 |
0.00 | 0.00 | 9.97 |
Dielectric Tensor εij (total) |
||
---|---|---|
11.48 | 0.00 | 0.00 |
0.00 | 11.48 | 0.00 |
0.00 | 0.00 | 11.88 |
Polycrystalline dielectric constant
εpoly∞
9.97
|
Polycrystalline dielectric constant
εpoly
11.61
|
Refractive Index n3.16 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CdSnP2 (mp-5213) | 0.0230 | 0.000 | 3 |
LiInSe2 (mp-20187) | 0.0157 | 0.000 | 3 |
CrGaP2 (mp-1018079) | 0.0243 | 0.386 | 3 |
GaCuSe2 (mp-4840) | 0.0247 | 0.000 | 3 |
AlCuS2 (mp-4979) | 0.0197 | 0.000 | 3 |
CoCu2GeS4 (mp-6498) | 0.0404 | 0.055 | 4 |
CoCu2GeS4 (mp-560428) | 0.0380 | 0.055 | 4 |
FeCu2GeS4 (mp-22053) | 0.0496 | 0.185 | 4 |
ZnCu2GeTe4 (mp-1078420) | 0.0348 | 0.005 | 4 |
FeCu2GeSe4 (mp-1087471) | 0.0472 | 0.036 | 4 |
Si7Ge (mp-1094056) | 0.0390 | 0.008 | 2 |
LiN (mp-1059612) | 0.0612 | 1.430 | 2 |
CoO (mp-715460) | 0.0615 | 0.000 | 2 |
BC7 (mp-1095030) | 0.0477 | 0.275 | 2 |
SiGe (mp-1096549) | 0.0616 | 0.070 | 2 |
Si (mp-149) | 0.0655 | 0.000 | 1 |
Sn (mp-117) | 0.0655 | 0.000 | 1 |
C (mp-66) | 0.0655 | 0.136 | 1 |
Ge (mp-32) | 0.0655 | 0.000 | 1 |
Se (mp-12771) | 0.0655 | 0.514 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Al Cu_pv Te |
Final Energy/Atom-3.8715 eV |
Corrected Energy-30.9721 eV
-30.9721 eV = -30.9721 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)