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-0.282 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. |
Density5.73 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.555 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] |
---|---|---|---|---|
Au (mp-81) | <1 0 0> | <1 0 0> | 0.000 | 295.9 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.003 | 104.6 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.004 | 295.9 |
C (mp-66) | <1 0 0> | <0 0 1> | 0.007 | 333.5 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.014 | 295.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.015 | 295.9 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 0.026 | 295.9 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.027 | 147.9 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.031 | 209.2 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.048 | 295.9 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 0.048 | 295.9 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 0.049 | 147.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 0.053 | 185.3 |
Si (mp-149) | <1 0 0> | <1 0 0> | 0.053 | 147.9 |
C (mp-48) | <1 1 0> | <0 0 1> | 0.059 | 333.5 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 0.061 | 104.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.063 | 147.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.070 | 209.2 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 0.072 | 185.3 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 0.081 | 221.9 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 0.083 | 209.2 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.095 | 147.9 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.097 | 259.4 |
YAlO3 (mp-3792) | <1 1 1> | <1 0 1> | 0.097 | 248.2 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.100 | 295.9 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.101 | 209.2 |
BaTiO3 (mp-5986) | <1 0 1> | <1 1 0> | 0.112 | 209.2 |
Ga2O3 (mp-886) | <1 0 1> | <0 0 1> | 0.118 | 185.3 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 0.122 | 259.4 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 0.125 | 104.6 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 0.129 | 185.3 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 0.142 | 74.1 |
SiC (mp-11714) | <1 0 1> | <0 0 1> | 0.150 | 259.4 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 0.153 | 185.3 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 0.154 | 185.3 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 0.167 | 333.5 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 0.180 | 333.5 |
ZnO (mp-2133) | <1 0 1> | <0 0 1> | 0.185 | 222.3 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.209 | 333.5 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.210 | 104.6 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.211 | 333.5 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 0.215 | 185.3 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 0.220 | 259.4 |
ZnO (mp-2133) | <1 1 0> | <0 0 1> | 0.227 | 333.5 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 0.230 | 37.1 |
CaCO3 (mp-3953) | <1 1 0> | <0 0 1> | 0.231 | 148.2 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 0.238 | 147.9 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 0.240 | 74.1 |
C (mp-66) | <1 1 1> | <1 1 1> | 0.270 | 111.0 |
CaCO3 (mp-3953) | <0 0 1> | <1 1 1> | 0.270 | 111.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
69 | 38 | 37 | 0 | 0 | 0 |
38 | 69 | 37 | 0 | 0 | 0 |
37 | 37 | 67 | 0 | 0 | 0 |
0 | 0 | 0 | 33 | 0 | 0 |
0 | 0 | 0 | 0 | 33 | 0 |
0 | 0 | 0 | 0 | 0 | 33 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
23.5 | -8.7 | -8.1 | 0 | 0 | 0 |
-8.7 | 23.5 | -8.1 | 0 | 0 | 0 |
-8.1 | -8.1 | 23.6 | 0 | 0 | 0 |
0 | 0 | 0 | 30.6 | 0 | 0 |
0 | 0 | 0 | 0 | 30.6 | 0 |
0 | 0 | 0 | 0 | 0 | 30.3 |
Shear Modulus GV26 GPa |
Bulk Modulus KV48 GPa |
Shear Modulus GR23 GPa |
Bulk Modulus KR48 GPa |
Shear Modulus GVRH24 GPa |
Bulk Modulus KVRH48 GPa |
Elastic Anisotropy0.68 |
Poisson's Ratio0.28 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | -0.13189 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.13189 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.13482 |
Piezoelectric Modulus ‖eij‖max0.13482 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
0.00000 |
1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
15.00 | 0.00 | 0.00 |
0.00 | 15.00 | 0.00 |
0.00 | 0.00 | 15.04 |
Dielectric Tensor εij (total) |
||
---|---|---|
16.89 | 0.00 | 0.00 |
0.00 | 16.89 | 0.00 |
0.00 | 0.00 | 17.68 |
Polycrystalline dielectric constant
εpoly∞
15.01
|
Polycrystalline dielectric constant
εpoly
17.15
|
Refractive Index n3.87 |
Potentially ferroelectric?Unknown |
Equation | E0 (eV) | V0 (Å3) | B | C | |||
---|---|---|---|---|---|---|---|
mie_gruneisen | -3.636 | 28.331 | 2.627 | 7.581 | |||
pack_evans_james | -3.636 | 28.333 | 0.291 | 3.861 | |||
vinet | -3.637 | 28.305 | 2.686 | 5.957 | |||
tait | -3.637 | 28.308 | 0.294 | 6.032 | |||
birch_euler | -3.637 | 28.323 | 0.330 | 0.893 | |||
pourier_tarantola | -3.639 | 28.291 | 0.051 | 2.958 | |||
birch_lagrange | -3.644 | 28.300 | 0.194 | 6.539 | |||
murnaghan | -3.635 | 28.370 | 0.283 | 3.687 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
AlGaN2 (mp-1008556) | 0.0397 | 0.016 | 3 |
B2AsP (mp-1008528) | 0.0402 | 0.068 | 3 |
InAgS2 (mp-19833) | 0.0409 | 0.000 | 3 |
ZnSiAs2 (mp-3595) | 0.0389 | 0.000 | 3 |
BeSiP2 (mp-1009085) | 0.0211 | 0.000 | 3 |
FeCu2SiSe4 (mp-1025510) | 0.0597 | 0.223 | 4 |
ZnCu2GeTe4 (mp-1078420) | 0.0284 | 0.005 | 4 |
ZnCu2GeSe4 (mp-10824) | 0.0566 | 0.004 | 4 |
FeCu2GeSe4 (mp-1087471) | 0.0600 | 0.036 | 4 |
ZnCu2GeTe4 (mp-12854) | 0.0615 | 0.005 | 4 |
BeP2 (mp-27148) | 0.0941 | 0.000 | 2 |
Si7Ge (mp-1094056) | 0.0764 | 0.008 | 2 |
LiN (mp-1059612) | 0.0959 | 1.430 | 2 |
BC7 (mp-1095030) | 0.0645 | 0.275 | 2 |
SiGe (mp-1096549) | 0.0613 | 0.070 | 2 |
Si (mp-149) | 0.1074 | 0.000 | 1 |
Sn (mp-117) | 0.1074 | 0.000 | 1 |
C (mp-66) | 0.1074 | 0.136 | 1 |
Ge (mp-32) | 0.1074 | 0.000 | 1 |
Se (mp-12771) | 0.1074 | 0.514 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ga_d Cu_pv Te |
Final Energy/Atom-3.6359 eV |
Corrected Energy-29.0875 eV
-29.0875 eV = -29.0875 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)