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-2.455 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. |
Density2.70 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.396 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 MauguinI4 [82] |
HallI 4 |
Point Group4 |
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] |
---|---|---|---|---|
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 0.000 | 347.5 |
MgAl2O4 (mp-3536) | <1 0 0> | <0 0 1> | 0.000 | 133.7 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 0.000 | 347.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 0.000 | 133.7 |
GaSe (mp-1943) | <1 0 1> | <1 0 0> | 0.001 | 276.0 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 0.002 | 347.5 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 0.005 | 133.7 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 0.007 | 240.6 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 0.008 | 213.8 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <0 0 1> | 0.008 | 106.9 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 0.009 | 315.5 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 0.010 | 236.6 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 0.011 | 347.5 |
Fe2O3 (mp-24972) | <1 0 0> | <1 0 1> | 0.012 | 142.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 0.013 | 347.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 0.014 | 133.7 |
ZnO (mp-2133) | <1 0 1> | <0 0 1> | 0.014 | 294.0 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 0.018 | 106.9 |
ZnTe (mp-2176) | <1 1 1> | <1 1 0> | 0.019 | 334.6 |
KP(HO2)2 (mp-23959) | <1 1 1> | <1 0 0> | 0.020 | 157.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 0.022 | 133.7 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 0.022 | 278.8 |
InAs (mp-20305) | <1 1 1> | <1 1 0> | 0.023 | 334.6 |
Fe2O3 (mp-24972) | <1 0 1> | <1 1 0> | 0.025 | 223.1 |
LiAlO2 (mp-3427) | <1 1 0> | <1 1 0> | 0.025 | 278.8 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 0.025 | 278.8 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.025 | 223.1 |
BN (mp-984) | <1 1 0> | <1 1 0> | 0.027 | 167.3 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.031 | 236.6 |
C (mp-66) | <1 0 0> | <0 0 1> | 0.031 | 213.8 |
CdS (mp-672) | <1 1 0> | <1 1 1> | 0.031 | 247.4 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 0.035 | 111.5 |
YAlO3 (mp-3792) | <0 1 1> | <1 0 1> | 0.035 | 47.6 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 0.037 | 53.5 |
Te2Mo (mp-602) | <1 0 1> | <1 0 1> | 0.039 | 333.5 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.040 | 223.1 |
Au (mp-81) | <1 1 1> | <0 0 1> | 0.041 | 213.8 |
C (mp-48) | <0 0 1> | <1 1 1> | 0.041 | 247.4 |
PbS (mp-21276) | <1 1 0> | <1 1 1> | 0.041 | 309.2 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 1> | 0.043 | 142.9 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 0.045 | 167.3 |
C (mp-48) | <1 0 1> | <0 0 1> | 0.046 | 294.0 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 0.046 | 118.3 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 0.047 | 223.1 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 0.047 | 157.7 |
Si (mp-149) | <1 1 0> | <1 1 0> | 0.047 | 167.3 |
Si (mp-149) | <1 0 0> | <1 0 0> | 0.048 | 118.3 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 0.050 | 236.6 |
MoS2 (mp-1434) | <1 0 0> | <1 0 0> | 0.051 | 276.0 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 0.056 | 347.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
57 | -10 | 19 | 0 | 0 | -0 |
-10 | 57 | 19 | 0 | 0 | 0 |
19 | 19 | 51 | 0 | 0 | 0 |
0 | 0 | 0 | 19 | 0 | 0 |
0 | 0 | 0 | 0 | 19 | 0 |
-0 | 0 | 0 | 0 | 0 | 18 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
22.5 | 7.7 | -11.3 | 0 | 0 | 0.3 |
7.7 | 22.5 | -11.3 | 0 | 0 | -0.3 |
-11.3 | -11.3 | 28 | 0 | 0 | 0 |
0 | 0 | 0 | 53.2 | 0 | 0 |
0 | 0 | 0 | 0 | 53.2 | 0 |
0.3 | -0.3 | 0 | 0 | 0 | 56.3 |
Shear Modulus GV20 GPa |
Bulk Modulus KV25 GPa |
Shear Modulus GR18 GPa |
Bulk Modulus KR23 GPa |
Shear Modulus GVRH19 GPa |
Bulk Modulus KVRH24 GPa |
Elastic Anisotropy0.74 |
Poisson's Ratio0.18 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.03780 | -0.08615 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.08615 | 0.03780 | 0.00000 |
-0.15206 | 0.15206 | 0.00000 | 0.00000 | 0.00000 | 0.22270 |
Piezoelectric Modulus ‖eij‖max0.30958 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
-0.00000 |
-1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.41 | 0.00 | 0.00 |
0.00 | 2.41 | 0.00 |
0.00 | 0.00 | 2.44 |
Dielectric Tensor εij (total) |
||
---|---|---|
4.10 | 0.00 | 0.00 |
0.00 | 4.10 | 0.00 |
0.00 | 0.00 | 4.66 |
Polycrystalline dielectric constant
εpoly∞
2.42
|
Polycrystalline dielectric constant
εpoly
4.29
|
Refractive Index n1.56 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
AlAsO4 (mp-5189) | 0.2511 | 0.005 | 3 |
V3FeO8 (mp-775001) | 0.1895 | 0.083 | 3 |
BPO4 (mp-3589) | 0.0715 | 0.000 | 3 |
PNO (mp-753671) | 0.2680 | 0.000 | 3 |
BeSO4 (mp-5046) | 0.1408 | 0.000 | 3 |
CsBeAsO4 (mp-9113) | 0.6686 | 0.000 | 4 |
Rb2Al2Si3O10 (mp-975622) | 0.6635 | 0.009 | 4 |
BaSi2(BO4)2 (mp-555387) | 0.7057 | 0.000 | 4 |
KSi2BO6 (mp-1019889) | 0.6034 | 0.000 | 4 |
K2Al2Si3O10 (mp-1019744) | 0.6688 | 0.018 | 4 |
SiO2 (mp-557024) | 0.3206 | 0.056 | 2 |
CeSe2 (mp-1080262) | 0.3506 | 0.511 | 2 |
CeSe2 (mp-1080272) | 0.2545 | 0.510 | 2 |
CeSe2 (mp-1080311) | 0.2667 | 0.513 | 2 |
CeSe2 (mp-1080375) | 0.3555 | 0.512 | 2 |
RbZnB(PO4)2 (mp-557658) | 0.6680 | 0.000 | 5 |
CsZnB(PO4)2 (mp-560244) | 0.5989 | 0.000 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Al As O |
Final Energy/Atom-6.6862 eV |
Corrected Energy-42.8650 eV
Uncorrected energy = -40.1170 eV
Composition-based energy adjustment (-0.687 eV/atom x 4.0 atoms) = -2.7480 eV
Corrected energy = -42.8650 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)