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-0.630 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. |
Density4.43 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.220 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 MauguinI43m [217] |
HallI 4 2 3 |
Point Group43m |
Crystal Systemcubic |
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.
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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 146.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 293.0 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 219.7 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 103.6 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 73.2 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 103.6 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 293.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 146.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 207.2 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 293.0 |
BN (mp-984) | <0 0 1> | <1 0 0> | 219.7 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 219.7 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 293.0 |
Al (mp-134) | <1 0 0> | <1 0 0> | 146.5 |
Al (mp-134) | <1 1 0> | <1 1 0> | 207.2 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 219.7 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 293.0 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 207.2 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 293.0 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 73.2 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 103.6 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 73.2 |
TeO2 (mp-2125) | <0 1 0> | <1 1 0> | 207.2 |
Fe3O4 (mp-19306) | <1 1 1> | <1 1 1> | 126.9 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 103.6 |
MgO (mp-1265) | <1 1 1> | <1 1 1> | 126.9 |
C (mp-66) | <1 1 1> | <1 0 0> | 219.7 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 73.2 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 103.6 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 73.2 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 103.6 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 146.5 |
BaTiO3 (mp-5986) | <1 0 1> | <1 1 0> | 207.2 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 146.5 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 103.6 |
PbSe (mp-2201) | <1 1 0> | <1 0 0> | 219.7 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 1> | 253.7 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 293.0 |
Si (mp-149) | <1 0 0> | <1 0 0> | 146.5 |
Au (mp-81) | <1 0 0> | <1 0 0> | 293.0 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 293.0 |
CaCO3 (mp-3953) | <0 0 1> | <1 0 0> | 219.7 |
CaCO3 (mp-3953) | <1 1 0> | <1 0 0> | 146.5 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 293.0 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 1> | 126.9 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 73.2 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 293.0 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 293.0 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 219.7 |
ZnO (mp-2133) | <1 1 1> | <1 0 0> | 293.0 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.35421 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.35421 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.35421 |
Piezoelectric Modulus ‖eij‖max0.35421 C/m2 |
Crystallographic Direction vmax |
---|
-1.00000 |
1.00000 |
-1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
4.54 | 0.00 | -0.00 |
0.00 | 4.54 | 0.00 |
-0.00 | 0.00 | 4.54 |
Dielectric Tensor εij (total) |
||
---|---|---|
9.11 | 0.00 | -0.00 |
0.00 | 9.11 | 0.00 |
-0.00 | 0.00 | 9.11 |
Polycrystalline dielectric constant
εpoly∞
4.54
|
Polycrystalline dielectric constant
εpoly
9.11
|
Refractive Index n2.13 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ca4Al6O13 (mp-7531) | 0.4735 | 0.013 | 3 |
Cd4B6O13 (mp-755260) | 0.3827 | 0.027 | 3 |
Ca4Al6O13 (mp-561507) | 0.6563 | 0.159 | 3 |
Co4B6O13 (mp-19343) | 0.4178 | 0.121 | 3 |
Zn4B6O13 (mp-4812) | 0.4202 | 0.000 | 3 |
Al6Cd4SO12 (mp-9203) | 0.3630 | 0.000 | 4 |
Ca4Al6SO12 (mp-8876) | 0.2580 | 0.000 | 4 |
Mg4P6SN12 (mp-6137) | 0.3563 | 0.000 | 4 |
Zn4B6SeO12 (mp-14921) | 0.1700 | 0.000 | 4 |
Ca4Al6TeO12 (mp-15312) | 0.2471 | 0.000 | 4 |
Zn3GaB6PO12 (mp-39215) | 0.1763 | 0.000 | 5 |
Na4Al3Ge3BrO12 (mp-559084) | 0.1817 | 0.000 | 5 |
Na4Al3Ge3ClO12 (mp-559286) | 0.1827 | 0.000 | 5 |
Be3Cd4Si3SO12 (mp-17493) | 0.0839 | 0.000 | 5 |
Be3Cd4Si3SeO12 (mp-16793) | 0.1465 | 0.000 | 5 |
Na4BeAlSi4ClO12 (mp-23151) | 0.6054 | 0.000 | 6 |
Na8BeAl4Si7(ClO12)2 (mp-42583) | 0.5684 | 0.053 | 6 |
Na2Li2Al3Si3ClO12 (mp-43030) | 0.4455 | 0.003 | 6 |
Na3Al3Si3AgBrO12 (mp-43068) | 0.3665 | 0.000 | 6 |
Na8BeAl4Si7(BrO12)2 (mp-43188) | 0.5675 | 0.041 | 6 |
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cd P S N |
Final Energy/Atom-6.4995 eV |
Corrected Energy-154.3236 eV
Uncorrected energy = -149.4886 eV
Composition-based energy adjustment (-0.503 eV/atom x 1.0 atoms) = -0.5030 eV
Composition-based energy adjustment (-0.361 eV/atom x 12.0 atoms) = -4.3320 eV
Corrected energy = -154.3236 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)